(2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone

C32H27F3N4O — CID 129454471

About (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone

(2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 129454471) has the molecular formula C32H27F3N4O and a molecular weight of 540.59 g/mol. Its IUPAC name is (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
• PubChem CID: 129454471
• Molecular Formula: C32H27F3N4O
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.21
• IUPAC Name: (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
• SMILES: Cc1nc2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc2n1-c1ccccc1
• InChI: InChI=1S/C32H27F3N4O/c1-21-36-29-19-23(15-16-30(29)39(21)26-11-3-2-4-12-26)31(40)38-17-7-9-24(20-38)28-14-6-13-27(37-28)22-8-5-10-25(18-22)32(33,34)35/h2-6,8,10-16,18-19,24H,7,9,17,20H2,1H3/t24-/m0/s1
• InChIKey: DXNFDVDCTHKETQ-DEOSSOPVSA-N
• XLogP: 7.43
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?

The IUPAC name of (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone (CID 129454471) is (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone.

What is the SMILES notation for (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?

The canonical SMILES for (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone is Cc1nc2cc(C(=O)N3CCC[C@H](c4cccc(-c5cccc(C(F)(F)F)c5)n4)C3)ccc2n1-c1ccccc1.

What is the InChIKey of (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?

The InChIKey is DXNFDVDCTHKETQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H27F3N4O/c1-21-36-29-19-23(15-16-30(29)39(21)26-11-3-2-4-12-26)31(40)38-17-7-9-24(20-38)28-14-6-13-27(37-28)22-8-5-10-25(18-22)32(33,34)35/h2-6,8,10-16,18-19,24H,7,9,17,20H2,1H3/t24-/m0/s1.

What are the key properties of (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone?

(2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 540.59 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1-phenylbenzimidazol-5-yl)-[(3S)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 129454471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).