(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide

C21H24ClFN2O3S — CID 124561555

IUPAC(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H24ClFN2O3S/c1-15(17-7-9-20(23)10-8-17)24-21(26)18-5-3-11-25(13-18)29(27,28)14-16-4-2-6-19(22)12-16/h2,4,6-10,12,15,18H,3,5,11,13-14H2,1H3,(H,24,26)/t15-,18+/m1/s1
InChIKeyWQGGUJIVLRNUAB-QAPCUYQASA-N
MW438.95 g/mol
LogP3.90
Rot. Bonds6

About (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide (PubChem CID 124561555) has the molecular formula C21H24ClFN2O3S and a molecular weight of 438.95 g/mol. Its IUPAC name is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
PubChem CID124561555
Molecular FormulaC21H24ClFN2O3S
Molecular Weight438.95 g/mol
Exact Mass438.12
IUPAC Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H24ClFN2O3S/c1-15(17-7-9-20(23)10-8-17)24-21(26)18-5-3-11-25(13-18)29(27,28)14-16-4-2-6-19(22)12-16/h2,4,6-10,12,15,18H,3,5,11,13-14H2,1H3,(H,24,26)/t15-,18+/m1/s1
InChIKeyWQGGUJIVLRNUAB-QAPCUYQASA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]piperidine-3-carboxamide
CID 125078836
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide
CID 125063260
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 92641829
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635944
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 28635945
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 53282722

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide (CID 124561555) is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide is C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is WQGGUJIVLRNUAB-QAPCUYQASA-N. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-15(17-7-9-20(23)10-8-17)24-21(26)18-5-3-11-25(13-18)29(27,28)14-16-4-2-6-19(22)12-16/h2,4,6-10,12,15,18H,3,5,11,13-14H2,1H3,(H,24,26)/t15-,18+/m1/s1.
What are the key properties of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 438.95 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 124561555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).