N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C38H37ClF5N3O6S — CID 146196367

IUPACN-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1)N1CCNC2(CC2)C1
InChIInChI=1S/C36H36ClF2N3O4S.C2HF3O2/c37-29-13-7-25(8-14-29)24-5-11-28(12-6-24)36(38,39)33(34(43)42-20-19-40-35(23-42)17-18-35)41-47(44,45)32-16-10-26-21-31(15-9-27(26)22-32)46-30-3-1-2-4-30;3-2(4,5)1(6)7/h5-16,21-22,30,33,40-41H,1-4,17-20,23H2;(H,6,7)/t33-;/m1./s1
InChIKeyRQWYDDMKSYVJMA-MGDILKBHSA-N
MW794.24 g/mol
LogP7.52
Rot. Bonds9

About N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146196367) has the molecular formula C38H37ClF5N3O6S and a molecular weight of 794.24 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146196367
Molecular FormulaC38H37ClF5N3O6S
Molecular Weight794.24 g/mol
Exact Mass793.20
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1)N1CCNC2(CC2)C1
InChIInChI=1S/C36H36ClF2N3O4S.C2HF3O2/c37-29-13-7-25(8-14-29)24-5-11-28(12-6-24)36(38,39)33(34(43)42-20-19-40-35(23-42)17-18-35)41-47(44,45)32-16-10-26-21-31(15-9-27(26)22-32)46-30-3-1-2-4-30;3-2(4,5)1(6)7/h5-16,21-22,30,33,40-41H,1-4,17-20,23H2;(H,6,7)/t33-;/m1./s1
InChIKeyRQWYDDMKSYVJMA-MGDILKBHSA-N
XLogP7.52
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.24
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 146196367) is N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1)N1CCNC2(CC2)C1.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RQWYDDMKSYVJMA-MGDILKBHSA-N. The full InChI is InChI=1S/C36H36ClF2N3O4S.C2HF3O2/c37-29-13-7-25(8-14-29)24-5-11-28(12-6-24)36(38,39)33(34(43)42-20-19-40-35(23-42)17-18-35)41-47(44,45)32-16-10-26-21-31(15-9-27(26)22-32)46-30-3-1-2-4-30;3-2(4,5)1(6)7/h5-16,21-22,30,33,40-41H,1-4,17-20,23H2;(H,6,7)/t33-;/m1./s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 794.24 g/mol, XLogP of 7.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146196367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).