(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

C21H22F4N2O3S — CID 40790617

IUPAC(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O3S/c1-14(15-4-2-6-17(12-15)21(23,24)25)26-20(28)16-5-3-11-27(13-16)31(29,30)19-9-7-18(22)8-10-19/h2,4,6-10,12,14,16H,3,5,11,13H2,1H3,(H,26,28)/t14-,16+/m0/s1
InChIKeyYORHLOYEEJKDBJ-GOEBONIOSA-N
MW458.48 g/mol
LogP4.12
Rot. Bonds5

About (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (PubChem CID 40790617) has the molecular formula C21H22F4N2O3S and a molecular weight of 458.48 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
PubChem CID40790617
Molecular FormulaC21H22F4N2O3S
Molecular Weight458.48 g/mol
Exact Mass458.13
IUPAC Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O3S/c1-14(15-4-2-6-17(12-15)21(23,24)25)26-20(28)16-5-3-11-27(13-16)31(29,30)19-9-7-18(22)8-10-19/h2,4,6-10,12,14,16H,3,5,11,13H2,1H3,(H,26,28)/t14-,16+/m0/s1
InChIKeyYORHLOYEEJKDBJ-GOEBONIOSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 17440165
1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(3S)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26707853
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]piperidine-3-carboxamide
CID 100659484
N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexanecarboxamide
CID 112764056
[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 166181785
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
1-(3-acetylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 112764001
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 25317918

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (CID 40790617) is (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The InChIKey is YORHLOYEEJKDBJ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H22F4N2O3S/c1-14(15-4-2-6-17(12-15)21(23,24)25)26-20(28)16-5-3-11-27(13-16)31(29,30)19-9-7-18(22)8-10-19/h2,4,6-10,12,14,16H,3,5,11,13H2,1H3,(H,26,28)/t14-,16+/m0/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 40790617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).