N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

C193H211F16N15O33S5 — CID 159111535

IUPACN-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Oc3ccccc3)cc2)CC1.CN(C(C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN(C(C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN([C@@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN([C@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C41H47F2N3O7S.C40H45F2N3O7S.3C36H39F2N3O5S.2C2HF3O2/c1-40(2,3)53-39(48)44-31-22-24-46(25-23-31)38(47)37(41(42,43)30-16-19-34(20-17-30)51-32-10-6-5-7-11-32)45(4)54(49,50)36-21-15-28-26-35(18-14-29(28)27-36)52-33-12-8-9-13-33;1-39(2,3)52-38(47)43-30-21-23-45(24-22-30)37(46)36(40(41,42)29-15-18-33(19-16-29)50-31-9-5-4-6-10-31)44-53(48,49)35-20-14-27-25-34(17-13-28(27)26-35)51-32-11-7-8-12-32;3*1-40(47(43,44)33-18-12-25-23-32(15-11-26(25)24-33)46-30-9-5-6-10-30)34(35(42)41-21-19-28(39)20-22-41)36(37,38)27-13-16-31(17-14-27)45-29-7-3-2-4-8-29;2*3-2(4,5)1(6)7/h5-7,10-11,14-21,26-27,31,33,37H,8-9,12-13,22-25H2,1-4H3,(H,44,48);4-6,9-10,13-20,25-26,30,32,36,44H,7-8,11-12,21-24H2,1-3H3,(H,43,47);3*2-4,7-8,11-18,23-24,28,30,34H,5-6,9-10,19-22,39H2,1H3;2*(H,6,7)/t;;2*34-;;;/m..10.../s1
InChIKeyWTSDFDKOXHTZON-SIHAVOLSSA-N
MW3733.19 g/mol
LogP37.48
Rot. Bonds52

About N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)

N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159111535) has the molecular formula C193H211F16N15O33S5 and a molecular weight of 3733.19 g/mol. Its IUPAC name is N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
PubChem CID159111535
Molecular FormulaC193H211F16N15O33S5
Molecular Weight3733.19 g/mol
Exact Mass3730.36
IUPAC NameN-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Oc3ccccc3)cc2)CC1.CN(C(C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN(C(C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN([C@@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN([C@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C41H47F2N3O7S.C40H45F2N3O7S.3C36H39F2N3O5S.2C2HF3O2/c1-40(2,3)53-39(48)44-31-22-24-46(25-23-31)38(47)37(41(42,43)30-16-19-34(20-17-30)51-32-10-6-5-7-11-32)45(4)54(49,50)36-21-15-28-26-35(18-14-29(28)27-36)52-33-12-8-9-13-33;1-39(2,3)52-38(47)43-30-21-23-45(24-22-30)37(46)36(40(41,42)29-15-18-33(19-16-29)50-31-9-5-4-6-10-31)44-53(48,49)35-20-14-27-25-34(17-13-28(27)26-35)51-32-11-7-8-12-32;3*1-40(47(43,44)33-18-12-25-23-32(15-11-26(25)24-33)46-30-9-5-6-10-30)34(35(42)41-21-19-28(39)20-22-41)36(37,38)27-13-16-31(17-14-27)45-29-7-3-2-4-8-29;2*3-2(4,5)1(6)7/h5-7,10-11,14-21,26-27,31,33,37H,8-9,12-13,22-25H2,1-4H3,(H,44,48);4-6,9-10,13-20,25-26,30,32,36,44H,7-8,11-12,21-24H2,1-3H3,(H,43,47);3*2-4,7-8,11-18,23-24,28,30,34H,5-6,9-10,19-22,39H2,1H3;2*(H,6,7)/t;;2*34-;;;/m..10.../s1
InChIKeyWTSDFDKOXHTZON-SIHAVOLSSA-N
XLogP37.48
TPSA618.86 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds52
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003733.19
LogP ≤ 537.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 158541969
N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196165
N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
CID 158204974
N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146196619
N-[3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155187
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;6-cyclopentyloxy-N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-N-methylnaphthalene-2-sulfonamide;6-cyclopentyloxy-N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]naphthalene-2-sulfonamide;methane
CID 162217594
tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 146201585
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146196154
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 157206081
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(3-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(3-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(3-bromophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(3-bromophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 159928180
N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196614
N-[(2S)-3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146196234

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid) (CID 159111535) is N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Oc3ccccc3)cc2)CC1.CN(C(C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN(C(C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN([C@@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.CN([C@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WTSDFDKOXHTZON-SIHAVOLSSA-N. The full InChI is InChI=1S/C41H47F2N3O7S.C40H45F2N3O7S.3C36H39F2N3O5S.2C2HF3O2/c1-40(2,3)53-39(48)44-31-22-24-46(25-23-31)38(47)37(41(42,43)30-16-19-34(20-17-30)51-32-10-6-5-7-11-32)45(4)54(49,50)36-21-15-28-26-35(18-14-29(28)27-36)52-33-12-8-9-13-33;1-39(2,3)52-38(47)43-30-21-23-45(24-22-30)37(46)36(40(41,42)29-15-18-33(19-16-29)50-31-9-5-4-6-10-31)44-53(48,49)35-20-14-27-25-34(17-13-28(27)26-35)51-32-11-7-8-12-32;3*1-40(47(43,44)33-18-12-25-23-32(15-11-26(25)24-33)46-30-9-5-6-10-30)34(35(42)41-21-19-28(39)20-22-41)36(37,38)27-13-16-31(17-14-27)45-29-7-3-2-4-8-29;2*3-2(4,5)1(6)7/h5-7,10-11,14-21,26-27,31,33,37H,8-9,12-13,22-25H2,1-4H3,(H,44,48);4-6,9-10,13-20,25-26,30,32,36,44H,7-8,11-12,21-24H2,1-3H3,(H,43,47);3*2-4,7-8,11-18,23-24,28,30,34H,5-6,9-10,19-22,39H2,1H3;2*(H,6,7)/t;;2*34-;;;/m..10.../s1.
What are the key properties of N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)?
N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 3733.19 g/mol, XLogP of 37.48, 52 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159111535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).