1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide

C24H32ClN3O2 — CID 47068222

IUPAC1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
SMILESCc1cc(C(=O)N2CCC(C(=O)NCCC(C)C)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O2/c1-16(2)9-12-26-23(29)19-10-13-27(14-11-19)24(30)22-15-17(3)28(18(22)4)21-7-5-20(25)6-8-21/h5-8,15-16,19H,9-14H2,1-4H3,(H,26,29)
InChIKeyYYDKDETYLHWJNU-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.76
Rot. Bonds6

About 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide (PubChem CID 47068222) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
PubChem CID47068222
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
SMILESCc1cc(C(=O)N2CCC(C(=O)NCCC(C)C)CC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN3O2/c1-16(2)9-12-26-23(29)19-10-13-27(14-11-19)24(30)22-15-17(3)28(18(22)4)21-7-5-20(25)6-8-21/h5-8,15-16,19H,9-14H2,1-4H3,(H,26,29)
InChIKeyYYDKDETYLHWJNU-UHFFFAOYSA-N
XLogP4.76
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-4-carboxamide
CID 55812719
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119661509
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110887179
1-[1-(2-methylbenzoyl)piperidin-4-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 42693604
N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481306
(3R)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26253365
N-(3-ethoxypropyl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-4-carboxamide
CID 78871300
4-N-[(4-chlorophenyl)methyl]-1-N-(3-methylbutyl)cyclohexane-1,4-dicarboxamide
CID 109148509
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541142
1-(4-methoxybenzoyl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 113005518
1-[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperidine-4-carboxamide
CID 42785626
N'-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-1-(2-methylpropanoyl)piperidine-4-carbohydrazide
CID 25333417

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide (CID 47068222) is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide is Cc1cc(C(=O)N2CCC(C(=O)NCCC(C)C)CC2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide?
The InChIKey is YYDKDETYLHWJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-16(2)9-12-26-23(29)19-10-13-27(14-11-19)24(30)22-15-17(3)28(18(22)4)21-7-5-20(25)6-8-21/h5-8,15-16,19H,9-14H2,1-4H3,(H,26,29).
What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide?
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide has a molecular weight of 429.99 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide is sourced from PubChem (CID 47068222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).