1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C35H35ClF3N3O4S — CID 153445404

IUPAC1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESN[C@@H]1CCN(C(=O)[C@H](c2c(S(N)(=O)=O)ccc3cc(OC4CCCC4)ccc23)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1F
InChIInChI=1S/C35H35ClF3N3O4S/c36-25-12-7-22(8-13-25)21-5-10-24(11-6-21)35(38,39)33(34(43)42-18-17-30(40)29(37)20-42)32-28-15-14-27(46-26-3-1-2-4-26)19-23(28)9-16-31(32)47(41,44)45/h5-16,19,26,29-30,33H,1-4,17-18,20,40H2,(H2,41,44,45)/t29-,30-,33+/m1/s1
InChIKeyJQGZNYGTPHGEKS-QSCLJHCWSA-N
MW686.20 g/mol
LogP6.90
Rot. Bonds8

About 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 153445404) has the molecular formula C35H35ClF3N3O4S and a molecular weight of 686.20 g/mol. Its IUPAC name is 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

Compound Name1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
PubChem CID153445404
Molecular FormulaC35H35ClF3N3O4S
Molecular Weight686.20 g/mol
Exact Mass685.20
IUPAC Name1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESN[C@@H]1CCN(C(=O)[C@H](c2c(S(N)(=O)=O)ccc3cc(OC4CCCC4)ccc23)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1F
InChIInChI=1S/C35H35ClF3N3O4S/c36-25-12-7-22(8-13-25)21-5-10-24(11-6-21)35(38,39)33(34(43)42-18-17-30(40)29(37)20-42)32-28-15-14-27(46-26-3-1-2-4-26)19-23(28)9-16-31(32)47(41,44)45/h5-16,19,26,29-30,33H,1-4,17-18,20,40H2,(H2,41,44,45)/t29-,30-,33+/m1/s1
InChIKeyJQGZNYGTPHGEKS-QSCLJHCWSA-N
XLogP6.90
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.20
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The IUPAC name of 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 153445404) is 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.
What is the SMILES notation for 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The canonical SMILES for 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is N[C@@H]1CCN(C(=O)[C@H](c2c(S(N)(=O)=O)ccc3cc(OC4CCCC4)ccc23)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1F.
What is the InChIKey of 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The InChIKey is JQGZNYGTPHGEKS-QSCLJHCWSA-N. The full InChI is InChI=1S/C35H35ClF3N3O4S/c36-25-12-7-22(8-13-25)21-5-10-24(11-6-21)35(38,39)33(34(43)42-18-17-30(40)29(37)20-42)32-28-15-14-27(46-26-3-1-2-4-26)19-23(28)9-16-31(32)47(41,44)45/h5-16,19,26,29-30,33H,1-4,17-18,20,40H2,(H2,41,44,45)/t29-,30-,33+/m1/s1.
What are the key properties of 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 686.20 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 153445404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).