tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

C41H46ClF2N3O7S — CID 146201585

IUPACtert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCOc1cc(C(F)(F)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C41H46ClF2N3O7S/c1-40(2,3)54-39(49)45-31-19-21-47(22-20-31)38(48)37(41(43,44)29-13-18-35(36(25-29)52-4)26-9-14-30(42)15-10-26)46-55(50,51)34-17-12-27-23-33(16-11-28(27)24-34)53-32-7-5-6-8-32/h9-18,23-25,31-32,37,46H,5-8,19-22H2,1-4H3,(H,45,49)
InChIKeyRQPLCPCNCJYYEJ-UHFFFAOYSA-N
MW798.35 g/mol
LogP8.44
Rot. Bonds11

About tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (PubChem CID 146201585) has the molecular formula C41H46ClF2N3O7S and a molecular weight of 798.35 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
PubChem CID146201585
Molecular FormulaC41H46ClF2N3O7S
Molecular Weight798.35 g/mol
Exact Mass797.27
IUPAC Nametert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCOc1cc(C(F)(F)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C41H46ClF2N3O7S/c1-40(2,3)54-39(49)45-31-19-21-47(22-20-31)38(48)37(41(43,44)29-13-18-35(36(25-29)52-4)26-9-14-30(42)15-10-26)46-55(50,51)34-17-12-27-23-33(16-11-28(27)24-34)53-32-7-5-6-8-32/h9-18,23-25,31-32,37,46H,5-8,19-22H2,1-4H3,(H,45,49)
InChIKeyRQPLCPCNCJYYEJ-UHFFFAOYSA-N
XLogP8.44
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.35
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 161252199
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-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196149
tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175141
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-[(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-[(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
tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135176009
tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 146201546
tert-butyl N-[1-[3-(4-bromo-3-methoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 153445363
N-[(2S)-3-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146201615
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is COc1cc(C(F)(F)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The InChIKey is RQPLCPCNCJYYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClF2N3O7S/c1-40(2,3)54-39(49)45-31-19-21-47(22-20-31)38(48)37(41(43,44)29-13-18-35(36(25-29)52-4)26-9-14-30(42)15-10-26)46-55(50,51)34-17-12-27-23-33(16-11-28(27)24-34)53-32-7-5-6-8-32/h9-18,23-25,31-32,37,46H,5-8,19-22H2,1-4H3,(H,45,49).
What are the key properties of tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate has a molecular weight of 798.35 g/mol, XLogP of 8.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146201585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).