(3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide

C21H24ClFN2O — CID 100777593

IUPAC(3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1F)C(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24ClFN2O/c1-24(14-17-5-2-3-7-20(17)23)21(26)18-6-4-12-25(15-18)13-16-8-10-19(22)11-9-16/h2-3,5,7-11,18H,4,6,12-15H2,1H3/t18-/m0/s1
InChIKeyXHONWOHCSGNDDD-SFHVURJKSA-N
MW374.89 g/mol
LogP4.35
Rot. Bonds5

About (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide

(3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide (PubChem CID 100777593) has the molecular formula C21H24ClFN2O and a molecular weight of 374.89 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
PubChem CID100777593
Molecular FormulaC21H24ClFN2O
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name(3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1F)C(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24ClFN2O/c1-24(14-17-5-2-3-7-20(17)23)21(26)18-6-4-12-25(15-18)13-16-8-10-19(22)11-9-16/h2-3,5,7-11,18H,4,6,12-15H2,1H3/t18-/m0/s1
InChIKeyXHONWOHCSGNDDD-SFHVURJKSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 31118654
N-benzyl-1-[(4-ethylphenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 90483616
(3R)-1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 100777740
N-benzyl-N-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide;hydrochloride
CID 131709262
(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 38105345
1-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 63846661
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43926170
(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 38046855
(4-benzylpiperazin-1-yl)-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 43922259
trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124557491
(3R)-1-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 100777734

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide (CID 100777593) is (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide is CN(Cc1ccccc1F)C(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is XHONWOHCSGNDDD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24ClFN2O/c1-24(14-17-5-2-3-7-20(17)23)21(26)18-6-4-12-25(15-18)13-16-8-10-19(22)11-9-16/h2-3,5,7-11,18H,4,6,12-15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
(3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 374.89 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 100777593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).