(2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide

C29H40N2O2 — CID 166838493

IUPAC(2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1ccccc1C(=O)N1CCCC(C(=O)NC2C=CC=C(C(C)(C)C)C2)[C@@H]1C1CCCC1
InChIInChI=1S/C29H40N2O2/c1-20-11-5-8-16-24(20)28(33)31-18-10-17-25(26(31)21-12-6-7-13-21)27(32)30-23-15-9-14-22(19-23)29(2,3)4/h5,8-9,11,14-16,21,23,25-26H,6-7,10,12-13,17-19H2,1-4H3,(H,30,32)/t23?,25?,26-/m0/s1
InChIKeyYJDHFLYNLQXMBP-HEIUKZKOSA-N
MW448.65 g/mol
LogP5.82
Rot. Bonds4

About (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide

(2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 166838493) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide
PubChem CID166838493
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name(2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1ccccc1C(=O)N1CCCC(C(=O)NC2C=CC=C(C(C)(C)C)C2)[C@@H]1C1CCCC1
InChIInChI=1S/C29H40N2O2/c1-20-11-5-8-16-24(20)28(33)31-18-10-17-25(26(31)21-12-6-7-13-21)27(32)30-23-15-9-14-22(19-23)29(2,3)4/h5,8-9,11,14-16,21,23,25-26H,6-7,10,12-13,17-19H2,1-4H3,(H,30,32)/t23?,25?,26-/m0/s1
InChIKeyYJDHFLYNLQXMBP-HEIUKZKOSA-N
XLogP5.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide
CID 121381974
(2R,3R)-2-(2,2-dimethylpropyl)-1-(2-methylbenzoyl)piperidine-3-carboxylic acid
CID 68604203
N-cyclopropyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxamide
CID 47158357
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
(2-methylphenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60979228
1-(2-methylbenzoyl)-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 46744827
(2-methylphenyl)-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29339285
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
(2-methylphenyl)-[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776068
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide (CID 166838493) is (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide is Cc1ccccc1C(=O)N1CCCC(C(=O)NC2C=CC=C(C(C)(C)C)C2)[C@@H]1C1CCCC1.
What is the InChIKey of (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is YJDHFLYNLQXMBP-HEIUKZKOSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-20-11-5-8-16-24(20)28(33)31-18-10-17-25(26(31)21-12-6-7-13-21)27(32)30-23-15-9-14-22(19-23)29(2,3)4/h5,8-9,11,14-16,21,23,25-26H,6-7,10,12-13,17-19H2,1-4H3,(H,30,32)/t23?,25?,26-/m0/s1.
What are the key properties of (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide?
(2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 448.65 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 166838493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).