4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen

C28H33N5O — CID 176574142

About 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen

4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen (PubChem CID 176574142) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
• PubChem CID: 176574142
• Molecular Formula: C28H33N5O
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.27
• IUPAC Name: 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
• SMILES: Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCCC2)n[nH]1.[H][H]
• InChI: InChI=1S/C28H31N5O.H2/c1-18-15-25(23-5-3-4-6-23)26(27-30-19(2)31-32-27)16-24(18)28(34)33-13-11-22(12-14-33)21-9-7-20(17-29)8-10-21;/h7-10,15-16,22-23H,3-6,11-14H2,1-2H3,(H,30,31,32);1H
• InChIKey: JHVWLTSXDCBFFB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen?

The IUPAC name of 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) is 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen.

What is the SMILES notation for 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen?

The canonical SMILES for 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen is Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCCC2)n[nH]1.[H][H].

What is the InChIKey of 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen?

The InChIKey is JHVWLTSXDCBFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O.H2/c1-18-15-25(23-5-3-4-6-23)26(27-30-19(2)31-32-27)16-24(18)28(34)33-13-11-22(12-14-33)21-9-7-20(17-29)8-10-21;/h7-10,15-16,22-23H,3-6,11-14H2,1-2H3,(H,30,31,32);1H.

What are the key properties of 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen?

4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen has a molecular weight of 455.61 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen is sourced from PubChem (CID 176574142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).