N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide

C26H29N3O3 — CID 156611150

IUPACN-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCC(CO)C(NC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C26H29N3O3/c1-18-8-9-19(2)29(18)23-12-10-21(11-13-23)26(32)28-15-14-22(17-30)24(16-28)27-25(31)20-6-4-3-5-7-20/h3-13,22,24,30H,14-17H2,1-2H3,(H,27,31)
InChIKeyGFCKEAZVHRDCRF-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.35
Rot. Bonds5

About N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide

N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide (PubChem CID 156611150) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide
PubChem CID156611150
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCC(CO)C(NC(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C26H29N3O3/c1-18-8-9-19(2)29(18)23-12-10-21(11-13-23)26(32)28-15-14-22(17-30)24(16-28)27-25(31)20-6-4-3-5-7-20/h3-13,22,24,30H,14-17H2,1-2H3,(H,27,31)
InChIKeyGFCKEAZVHRDCRF-UHFFFAOYSA-N
XLogP3.35
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 156611146
N-[1-(cyclopentanecarbonyl)-4-(hydroxymethyl)piperidin-3-yl]benzamide
CID 171142001
N-(1-acetylpiperidin-4-yl)-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 51221242
1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 55397881
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
N-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 59294620
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
N-[(3R,4S)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]benzamide
CID 175918447
N-[(3S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide
CID 91915720
N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(hydroxymethyl)piperidin-3-yl]benzamide
CID 91915719
N-[(3R,4R)-3-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]benzamide
CID 135094429
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46674111

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide?
The IUPAC name of N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide (CID 156611150) is N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide.
What is the SMILES notation for N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide?
The canonical SMILES for N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide is Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(CO)C(NC(=O)c3ccccc3)C2)cc1.
What is the InChIKey of N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide?
The InChIKey is GFCKEAZVHRDCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-8-9-19(2)29(18)23-12-10-21(11-13-23)26(32)28-15-14-22(17-30)24(16-28)27-25(31)20-6-4-3-5-7-20/h3-13,22,24,30H,14-17H2,1-2H3,(H,27,31).
What are the key properties of N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide?
N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide has a molecular weight of 431.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-(hydroxymethyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 156611150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).