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

C28H29ClF3N3O5S — CID 158286897

IUPAC(3S,5R)-5-[(3-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)c2cccc(Cl)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O3S.C2HF3O2/c27-22-12-7-13-24(15-22)34(32,33)30-23-14-21(16-28-17-23)26(31)29-18-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20;3-2(4,5)1(6)7/h1-13,15,21,23,25,28,30H,14,16-18H2,(H,29,31);(H,6,7)/t21-,23+;/m0./s1
InChIKeyYVWKJTVESBUFPP-ITOBZAKTSA-N
MW612.07 g/mol
LogP4.18
Rot. Bonds8

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

(3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158286897) has the molecular formula C28H29ClF3N3O5S and a molecular weight of 612.07 g/mol. Its IUPAC name is (3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID158286897
Molecular FormulaC28H29ClF3N3O5S
Molecular Weight612.07 g/mol
Exact Mass611.15
IUPAC Name(3S,5R)-5-[(3-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)c2cccc(Cl)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O3S.C2HF3O2/c27-22-12-7-13-24(15-22)34(32,33)30-23-14-21(16-28-17-23)26(31)29-18-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20;3-2(4,5)1(6)7/h1-13,15,21,23,25,28,30H,14,16-18H2,(H,29,31);(H,6,7)/t21-,23+;/m0./s1
InChIKeyYVWKJTVESBUFPP-ITOBZAKTSA-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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Related Compounds

(3S,5S)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 91046890
(3S,5R)-N-(2,2-diphenylethyl)-5-(naphthalen-2-ylsulfonylamino)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 160929581
(3S,5R)-5-[(2-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 157493547
(3S,5S)-N-[2-(4-chlorophenyl)-2-phenylethyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide
CID 91244776
(3S,5R)-N-(2,2-diphenylethyl)-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-3-carboxamide
CID 15985002
5-[(4-cyanophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 73211623
5-[(3-chlorophenyl)methylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 73211705
(3S,5S)-5-[(2-cyanophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 90767512
5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 73214828
(3S,5R)-5-[(4-methylphenyl)sulfonylamino]-N-(2-phenyl-2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 15984328
(3S,5R)-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-3-carboxylic acid
CID 69065013
3-chloro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685888

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 158286897) is (3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5R)-5-[(3-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)c2cccc(Cl)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YVWKJTVESBUFPP-ITOBZAKTSA-N. The full InChI is InChI=1S/C26H28ClN3O3S.C2HF3O2/c27-22-12-7-13-24(15-22)34(32,33)30-23-14-21(16-28-17-23)26(31)29-18-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20;3-2(4,5)1(6)7/h1-13,15,21,23,25,28,30H,14,16-18H2,(H,29,31);(H,6,7)/t21-,23+;/m0./s1.
What are the key properties of (3S,5R)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S,5R)-5-[(3-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-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158286897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).