(3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C20H24BrN3O — CID 95275460

IUPAC(3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(Cc2cccnc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN3O/c1-15(17-6-8-19(21)9-7-17)23-20(25)18-5-3-11-24(14-18)13-16-4-2-10-22-12-16/h2,4,6-10,12,15,18H,3,5,11,13-14H2,1H3,(H,23,25)/t15-,18-/m0/s1
InChIKeyMXIACQKIYDHCLK-YJBOKZPZSA-N
MW402.34 g/mol
LogP3.93
Rot. Bonds5

About (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide

(3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 95275460) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
PubChem CID95275460
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name(3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(Cc2cccnc2)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrN3O/c1-15(17-6-8-19(21)9-7-17)23-20(25)18-5-3-11-24(14-18)13-16-4-2-10-22-12-16/h2,4,6-10,12,15,18H,3,5,11,13-14H2,1H3,(H,23,25)/t15-,18-/m0/s1
InChIKeyMXIACQKIYDHCLK-YJBOKZPZSA-N
XLogP3.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 154766014
N-[1-(4-chlorophenyl)ethyl]-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 133159220
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94024257
[(2R)-2-(1-hydroxyethyl)pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 126837846
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
(3R)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 94024103
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 155947567
N-[1-(4-chlorophenyl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 133260443
1-benzyl-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 46773192
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 95275460) is (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(Cc2cccnc2)C1)c1ccc(Br)cc1.
What is the InChIKey of (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is MXIACQKIYDHCLK-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-15(17-6-8-19(21)9-7-17)23-20(25)18-5-3-11-24(14-18)13-16-4-2-10-22-12-16/h2,4,6-10,12,15,18H,3,5,11,13-14H2,1H3,(H,23,25)/t15-,18-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
(3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 402.34 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95275460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).