(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

C21H24ClFN2OS — CID 93491105

IUPAC(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H24ClFN2OS/c22-18-5-9-20(10-6-18)27-13-11-24-21(26)17-2-1-12-25(15-17)14-16-3-7-19(23)8-4-16/h3-10,17H,1-2,11-15H2,(H,24,26)/t17-/m1/s1
InChIKeySRNSUDAEPCHPEO-QGZVFWFLSA-N
MW406.95 g/mol
LogP4.60
Rot. Bonds7

About (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide

(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 93491105) has the molecular formula C21H24ClFN2OS and a molecular weight of 406.95 g/mol. Its IUPAC name is (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID93491105
Molecular FormulaC21H24ClFN2OS
Molecular Weight406.95 g/mol
Exact Mass406.13
IUPAC Name(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCCSc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H24ClFN2OS/c22-18-5-9-20(10-6-18)27-13-11-24-21(26)17-2-1-12-25(15-17)14-16-3-7-19(23)8-4-16/h3-10,17H,1-2,11-15H2,(H,24,26)/t17-/m1/s1
InChIKeySRNSUDAEPCHPEO-QGZVFWFLSA-N
XLogP4.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
N-(2-cyclohexylsulfanylethyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43922931
1-[(4-chlorophenyl)methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-3-carboxamide
CID 43922924
1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 43920667
(3R)-N-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93490550
N-(2-aminoethyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119916653
1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
(3R)-1-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92851220
1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920631
1-[(4-chlorophenyl)methyl]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922965
N-(5-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921606
(3S)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 34978527

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 93491105) is (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is O=C(NCCSc1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is SRNSUDAEPCHPEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24ClFN2OS/c22-18-5-9-20(10-6-18)27-13-11-24-21(26)17-2-1-12-25(15-17)14-16-3-7-19(23)8-4-16/h3-10,17H,1-2,11-15H2,(H,24,26)/t17-/m1/s1.
What are the key properties of (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 406.95 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 93491105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).