(3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

C22H25BrN2O3 — CID 95087303

IUPAC(3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)c3ccccc3Br)C2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-22(21(27)24-14-16-8-10-17(28-2)11-9-16)12-5-13-25(15-22)20(26)18-6-3-4-7-19(18)23/h3-4,6-11H,5,12-15H2,1-2H3,(H,24,27)/t22-/m0/s1
InChIKeyXYEZSHBHXBDRCC-QFIPXVFZSA-N
MW445.36 g/mol
LogP4.02
Rot. Bonds5

About (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide

(3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 95087303) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID95087303
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name(3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)c3ccccc3Br)C2)cc1
InChIInChI=1S/C22H25BrN2O3/c1-22(21(27)24-14-16-8-10-17(28-2)11-9-16)12-5-13-25(15-22)20(26)18-6-3-4-7-19(18)23/h3-4,6-11H,5,12-15H2,1-2H3,(H,24,27)/t22-/m0/s1
InChIKeyXYEZSHBHXBDRCC-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

(3S)-1-(2-chlorobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087341
1-(2-ethoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117030
(3S)-1-(4-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087327
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-3-methylpiperidine-3-carboxamide
CID 53117113
(3S)-1-(2-chlorobenzoyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95087455
(3R)-3-methyl-1-(2-methylbenzoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95087537
(3S)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087326
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087595
1-(5-bromofuran-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117062
1-(3-methoxybenzoyl)-3-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53117125
(3R)-1-[3-(4-methoxyphenyl)propanoyl]-3-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95087535
(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088063

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 95087303) is (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)c3ccccc3Br)C2)cc1.
What is the InChIKey of (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is XYEZSHBHXBDRCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-22(21(27)24-14-16-8-10-17(28-2)11-9-16)12-5-13-25(15-22)20(26)18-6-3-4-7-19(18)23/h3-4,6-11H,5,12-15H2,1-2H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (3S)-1-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide?
(3S)-1-(2-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-(2-bromobenzoyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 95087303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).