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

C28H34N6O2 — CID 138717625

IUPAC4-[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
SMILESCOC1CCN(c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2C2=NC(C)NN2)C1
InChIInChI=1S/C28H34N6O2/c1-18-14-26(34-13-10-23(17-34)36-3)25(27-30-19(2)31-32-27)15-24(18)28(35)33-11-8-22(9-12-33)21-6-4-20(16-29)5-7-21/h4-7,14-15,19,22-23,31H,8-13,17H2,1-3H3,(H,30,32)
InChIKeyRFKVRBTWSDZOBN-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.31
Rot. Bonds5

About 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

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 (PubChem CID 138717625) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID138717625
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name4-[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
SMILESCOC1CCN(c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2C2=NC(C)NN2)C1
InChIInChI=1S/C28H34N6O2/c1-18-14-26(34-13-10-23(17-34)36-3)25(27-30-19(2)31-32-27)15-24(18)28(35)33-11-8-22(9-12-33)21-6-4-20(16-29)5-7-21/h4-7,14-15,19,22-23,31H,8-13,17H2,1-3H3,(H,30,32)
InChIKeyRFKVRBTWSDZOBN-UHFFFAOYSA-N
XLogP3.31
TPSA92.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[4-(3-aminocyclobutyl)-2-methyl-5-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 155312943
4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 159263575
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
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-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139453895
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
CID 25107185
[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
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCN(c2cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)cc2C2=NC(C)NN2)C1.
What is the InChIKey of 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?
The InChIKey is RFKVRBTWSDZOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-18-14-26(34-13-10-23(17-34)36-3)25(27-30-19(2)31-32-27)15-24(18)28(35)33-11-8-22(9-12-33)21-6-4-20(16-29)5-7-21/h4-7,14-15,19,22-23,31H,8-13,17H2,1-3H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 486.62 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138717625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).