3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H23F3N6O2 — CID 118215059

About 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 118215059) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 118215059
• Molecular Formula: C28H23F3N6O2
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.18
• IUPAC Name: 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C28H23F3N6O2/c29-28(30,31)19-5-7-21(8-6-19)37-25(18-9-13-32-14-10-18)17-23(34-37)26(38)35-15-11-20(12-16-35)36-24-4-2-1-3-22(24)33-27(36)39/h1-10,13-14,17,20H,11-12,15-16H2,(H,33,39)
• InChIKey: JVNXOTYJKHRZDO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 88.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 118215059) is 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is JVNXOTYJKHRZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c29-28(30,31)19-5-7-21(8-6-19)37-25(18-9-13-32-14-10-18)17-23(34-37)26(38)35-15-11-20(12-16-35)36-24-4-2-1-3-22(24)33-27(36)39/h1-10,13-14,17,20H,11-12,15-16H2,(H,33,39).

What are the key properties of 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 532.53 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 118215059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).