(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide

C22H25BrN2O2 — CID 94082833

IUPAC(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)c(C)c3)C2)c1
InChIInChI=1S/C22H25BrN2O2/c1-14-9-15(2)11-18(10-14)22(27)25-8-4-5-17(13-25)21(26)24-19-6-7-20(23)16(3)12-19/h6-7,9-12,17H,4-5,8,13H2,1-3H3,(H,24,26)/t17-/m0/s1
InChIKeyOQEKEQKTBNZUQJ-KRWDZBQOSA-N
MW429.36 g/mol
LogP4.87
Rot. Bonds3

About (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide

(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide (PubChem CID 94082833) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
PubChem CID94082833
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC Name(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)c(C)c3)C2)c1
InChIInChI=1S/C22H25BrN2O2/c1-14-9-15(2)11-18(10-14)22(27)25-8-4-5-17(13-25)21(26)24-19-6-7-20(23)16(3)12-19/h6-7,9-12,17H,4-5,8,13H2,1-3H3,(H,24,26)/t17-/m0/s1
InChIKeyOQEKEQKTBNZUQJ-KRWDZBQOSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082860
(3S)-N-(2-bromophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010502
1-(3,5-dimethylbenzoyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 46489523
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
(3R)-1-(3,5-dimethylbenzoyl)-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 94082819
1-(4-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854325
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
(3R)-N-(4-chloro-2-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082776
S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56544317
1-(3,5-dimethylbenzoyl)-N-(6-piperidin-1-yl-3-pyridinyl)piperidine-3-carboxamide
CID 138996186
1-(3,5-dimethylbenzoyl)-N-(6-methoxy-3-pyridinyl)piperidine-3-carboxamide
CID 55787560
1-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 4876797

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide (CID 94082833) is (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide is Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)c(C)c3)C2)c1.
What is the InChIKey of (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
The InChIKey is OQEKEQKTBNZUQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25BrN2O2/c1-14-9-15(2)11-18(10-14)22(27)25-8-4-5-17(13-25)21(26)24-19-6-7-20(23)16(3)12-19/h6-7,9-12,17H,4-5,8,13H2,1-3H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide?
(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide has a molecular weight of 429.36 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 94082833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).