(2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide

C24H31FN2O3S — CID 95786903

IUPAC(2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)[C@@H]2CCCCN2Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H31FN2O3S/c1-24(2,3)31(29,30)17-19-7-6-8-21(15-19)26-23(28)22-9-4-5-14-27(22)16-18-10-12-20(25)13-11-18/h6-8,10-13,15,22H,4-5,9,14,16-17H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyKJQIGQNEQVUANN-QFIPXVFZSA-N
MW446.59 g/mol
LogP4.53
Rot. Bonds6

About (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide

(2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide (PubChem CID 95786903) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
PubChem CID95786903
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC Name(2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)[C@@H]2CCCCN2Cc2ccc(F)cc2)c1
InChIInChI=1S/C24H31FN2O3S/c1-24(2,3)31(29,30)17-19-7-6-8-21(15-19)26-23(28)22-9-4-5-14-27(22)16-18-10-12-20(25)13-11-18/h6-8,10-13,15,22H,4-5,9,14,16-17H2,1-3H3,(H,26,28)/t22-/m0/s1
InChIKeyKJQIGQNEQVUANN-QFIPXVFZSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 120613936
3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
(2R)-N-[3-(methoxymethyl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 95308116
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 136512014
(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 95786825
1-benzyl-N-[3-(1-methoxyethyl)phenyl]piperidine-2-carboxamide
CID 75373922
1-benzyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-2-carboxamide
CID 60579858
1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
N-[3-[methyl(propan-2-yl)amino]phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 75463110
(2R)-N-[3-[methyl(propan-2-yl)amino]phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 97314791
N-[3-(tert-butylsulfonylmethyl)phenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119784319

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide (CID 95786903) is (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide is CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)[C@@H]2CCCCN2Cc2ccc(F)cc2)c1.
What is the InChIKey of (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide?
The InChIKey is KJQIGQNEQVUANN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-24(2,3)31(29,30)17-19-7-6-8-21(15-19)26-23(28)22-9-4-5-14-27(22)16-18-10-12-20(25)13-11-18/h6-8,10-13,15,22H,4-5,9,14,16-17H2,1-3H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide?
(2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide is sourced from PubChem (CID 95786903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).