6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide

C27H29N3O3 — CID 44760552

IUPAC6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccccc1NC(=O)C1CC=CCC1C(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C27H29N3O3/c1-33-24-14-8-7-13-23(24)29-25(31)21-11-5-6-12-22(21)26(32)30-17-15-27(19-28,16-18-30)20-9-3-2-4-10-20/h2-10,13-14,21-22H,11-12,15-18H2,1H3,(H,29,31)
InChIKeyRQXXVEVCLUWNQQ-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.30
Rot. Bonds5

About 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide

6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide (PubChem CID 44760552) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide
PubChem CID44760552
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccccc1NC(=O)C1CC=CCC1C(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C27H29N3O3/c1-33-24-14-8-7-13-23(24)29-25(31)21-11-5-6-12-22(21)26(32)30-17-15-27(19-28,16-18-30)20-9-3-2-4-10-20/h2-10,13-14,21-22H,11-12,15-18H2,1H3,(H,29,31)
InChIKeyRQXXVEVCLUWNQQ-UHFFFAOYSA-N
XLogP4.30
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-2-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134246
(1S,2S)-1-N-(2-methoxyphenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 1069252
4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide
CID 3687414
4-cyano-N-(2-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3864975
2-(4-formylpiperazine-1-carbonyl)-N-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 109134583
N-(4-chloro-2,5-dimethoxyphenyl)-4-cyano-4-phenylpiperidine-1-carbothioamide
CID 3787130
trans-(1R,2R)-2-[4-[(2-methoxyphenyl)carbamoyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 129468162
4-cyano-N-(2-ethylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3861868
4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3488591
4-cyano-N-(2-fluorophenyl)-4-phenylpiperidine-1-carboxamide
CID 3249682
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 109138487
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(2-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 109138786

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide (CID 44760552) is 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide is COc1ccccc1NC(=O)C1CC=CCC1C(=O)N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is RQXXVEVCLUWNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-33-24-14-8-7-13-23(24)29-25(31)21-11-5-6-12-22(21)26(32)30-17-15-27(19-28,16-18-30)20-9-3-2-4-10-20/h2-10,13-14,21-22H,11-12,15-18H2,1H3,(H,29,31).
What are the key properties of 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide?
6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-4-phenylpiperidine-1-carbonyl)-N-(2-methoxyphenyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 44760552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).