(3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H29ClF3N3O5S — CID 157493547

IUPAC(3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CNC[C@H](NS(=O)(=O)c2ccccc2Cl)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O3S.C2HF3O2/c27-24-13-7-8-14-25(24)34(32,33)30-22-15-21(16-28-17-22)26(31)29-18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20;3-2(4,5)1(6)7/h1-14,21-23,28,30H,15-18H2,(H,29,31);(H,6,7)/t21-,22+;/m0./s1
InChIKeyZJFCIYSZDFZZMN-UMIAIAFLSA-N
MW612.07 g/mol
LogP4.18
Rot. Bonds8

About (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 157493547) has the molecular formula C28H29ClF3N3O5S and a molecular weight of 612.07 g/mol. Its IUPAC name is (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID157493547
Molecular FormulaC28H29ClF3N3O5S
Molecular Weight612.07 g/mol
Exact Mass611.15
IUPAC Name(3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CNC[C@H](NS(=O)(=O)c2ccccc2Cl)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O3S.C2HF3O2/c27-24-13-7-8-14-25(24)34(32,33)30-22-15-21(16-28-17-22)26(31)29-18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20;3-2(4,5)1(6)7/h1-14,21-23,28,30H,15-18H2,(H,29,31);(H,6,7)/t21-,22+;/m0./s1
InChIKeyZJFCIYSZDFZZMN-UMIAIAFLSA-N
XLogP4.18
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.07
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 157493547) is (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CNC[C@H](NS(=O)(=O)c2ccccc2Cl)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZJFCIYSZDFZZMN-UMIAIAFLSA-N. The full InChI is InChI=1S/C26H28ClN3O3S.C2HF3O2/c27-24-13-7-8-14-25(24)34(32,33)30-22-15-21(16-28-17-22)26(31)29-18-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20;3-2(4,5)1(6)7/h1-14,21-23,28,30H,15-18H2,(H,29,31);(H,6,7)/t21-,22+;/m0./s1.
What are the key properties of (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 612.07 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157493547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).