[[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

C37H33ClF7N3O6S — CID 146196244

IUPAC[[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
SMILESN[C@H]1CCN(C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1(F)F
InChIInChI=1S/C37H33ClF7N3O6S/c38-27-13-7-23(8-14-27)22-5-11-26(12-6-22)36(41,42)32(33(49)47-18-17-31(46)35(39,40)21-47)48(54-34(50)37(43,44)45)55(51,52)30-16-10-24-19-29(15-9-25(24)20-30)53-28-3-1-2-4-28/h5-16,19-20,28,31-32H,1-4,17-18,21,46H2/t31-,32+/m0/s1
InChIKeyFUCLXMCVYKYUHQ-AJQTZOPKSA-N
MW816.19 g/mol
LogP7.85
Rot. Bonds10

About [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

[[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 146196244) has the molecular formula C37H33ClF7N3O6S and a molecular weight of 816.19 g/mol. Its IUPAC name is [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
PubChem CID146196244
Molecular FormulaC37H33ClF7N3O6S
Molecular Weight816.19 g/mol
Exact Mass815.17
IUPAC Name[[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
SMILESN[C@H]1CCN(C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1(F)F
InChIInChI=1S/C37H33ClF7N3O6S/c38-27-13-7-23(8-14-27)22-5-11-26(12-6-22)36(41,42)32(33(49)47-18-17-31(46)35(39,40)21-47)48(54-34(50)37(43,44)45)55(51,52)30-16-10-24-19-29(15-9-25(24)20-30)53-28-3-1-2-4-28/h5-16,19-20,28,31-32H,1-4,17-18,21,46H2/t31-,32+/m0/s1
InChIKeyFUCLXMCVYKYUHQ-AJQTZOPKSA-N
XLogP7.85
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.19
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 146196244) is [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is N[C@H]1CCN(C(=O)[C@@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1(F)F.
What is the InChIKey of [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is FUCLXMCVYKYUHQ-AJQTZOPKSA-N. The full InChI is InChI=1S/C37H33ClF7N3O6S/c38-27-13-7-23(8-14-27)22-5-11-26(12-6-22)36(41,42)32(33(49)47-18-17-31(46)35(39,40)21-47)48(54-34(50)37(43,44)45)55(51,52)30-16-10-24-19-29(15-9-25(24)20-30)53-28-3-1-2-4-28/h5-16,19-20,28,31-32H,1-4,17-18,21,46H2/t31-,32+/m0/s1.
What are the key properties of [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?
[[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 816.19 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-3-[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).