(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C22H25BrN2O3 — CID 95087327

IUPAC(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-22(21(27)24-14-16-4-10-19(28-2)11-5-16)12-3-13-25(15-22)20(26)17-6-8-18(23)9-7-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)/t22-/m0/s1
InChIKeyZVCSLCMPZQMOEZ-QFIPXVFZSA-N
MW445.36 g/mol
LogP4.02
Rot. Bonds5

About (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95087327) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95087327
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-22(21(27)24-14-16-4-10-19(28-2)11-5-16)12-3-13-25(15-22)20(26)17-6-8-18(23)9-7-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)/t22-/m0/s1
InChIKeyZVCSLCMPZQMOEZ-QFIPXVFZSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-3-methylpiperidine-3-carboxamide
CID 53117113
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087595
(3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087303
(3S)-1-(2-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087341
1-(3-methoxybenzoyl)-3-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53117125
N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
(3S)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087326
1-(2-ethoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117030
N-[(4-methoxyphenyl)methyl]-4-methyl-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 52999111
(3R)-1-[3-(4-methoxyphenyl)propanoyl]-3-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95087535
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-methylpiperidine-4-carboxamide
CID 52999128
1-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999112

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95087327) is (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is ZVCSLCMPZQMOEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-22(21(27)24-14-16-4-10-19(28-2)11-5-16)12-3-13-25(15-22)20(26)17-6-8-18(23)9-7-17/h4-11H,3,12-15H2,1-2H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95087327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).