[4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone

C27H34N6O — CID 138717642

IUPAC[4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCc1nc(-c2cc(C(=O)N3CCC(c4ccc(N)cc4)CC3)c(C)cc2N2CCC(C)C2)n[nH]1
InChIInChI=1S/C27H34N6O/c1-17-8-11-33(16-17)25-14-18(2)23(15-24(25)26-29-19(3)30-31-26)27(34)32-12-9-21(10-13-32)20-4-6-22(28)7-5-20/h4-7,14-15,17,21H,8-13,16,28H2,1-3H3,(H,29,30,31)
InChIKeyLVFPXELAUBWUBY-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.54
Rot. Bonds4

About [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone

[4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone (PubChem CID 138717642) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
PubChem CID138717642
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name[4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCc1nc(-c2cc(C(=O)N3CCC(c4ccc(N)cc4)CC3)c(C)cc2N2CCC(C)C2)n[nH]1
InChIInChI=1S/C27H34N6O/c1-17-8-11-33(16-17)25-14-18(2)23(15-24(25)26-29-19(3)30-31-26)27(34)32-12-9-21(10-13-32)20-4-6-22(28)7-5-20/h4-7,14-15,17,21H,8-13,16,28H2,1-3H3,(H,29,30,31)
InChIKeyLVFPXELAUBWUBY-UHFFFAOYSA-N
XLogP4.54
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone with MolForge

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Related Compounds

methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
CID 178075954
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
4-[1-[4-(3-methoxypyrrolidin-1-yl)-2-methyl-5-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 138717625
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139453895
(4-cyclohexylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 86877330
(3-hydroxy-4-methylphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128740804
cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide
CID 89272768
(4-amino-2-cyclopropylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 170995559
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
CID 178075942

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone?
The IUPAC name of [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone (CID 138717642) is [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone.
What is the SMILES notation for [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone?
The canonical SMILES for [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone is Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(N)cc4)CC3)c(C)cc2N2CCC(C)C2)n[nH]1.
What is the InChIKey of [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone?
The InChIKey is LVFPXELAUBWUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-17-8-11-33(16-17)25-14-18(2)23(15-24(25)26-29-19(3)30-31-26)27(34)32-12-9-21(10-13-32)20-4-6-22(28)7-5-20/h4-7,14-15,17,21H,8-13,16,28H2,1-3H3,(H,29,30,31).
What are the key properties of [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone?
[4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone has a molecular weight of 458.61 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone is sourced from PubChem (CID 138717642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).