4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C26H20F6N6O2 — CID 135681565

About 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135681565) has the molecular formula C26H20F6N6O2 and a molecular weight of 562.47 g/mol. Its IUPAC name is 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• PubChem CID: 135681565
• Molecular Formula: C26H20F6N6O2
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.16
• IUPAC Name: 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
• SMILES: Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C26H20F6N6O2/c1-13-6-17(38-5-4-33-12-38)10-19-22(13)37-23(36-19)21-18(2-3-34-24(21)40)35-11-20(39)14-7-15(25(27,28)29)9-16(8-14)26(30,31)32/h2-10,12,20,39H,11H2,1H3,(H,36,37)(H2,34,35,40)
• InChIKey: WZTWWDXANTYZJP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 111.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The IUPAC name of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135681565) is 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

The InChIKey is WZTWWDXANTYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N6O2/c1-13-6-17(38-5-4-33-12-38)10-19-22(13)37-23(36-19)21-18(2-3-34-24(21)40)35-11-20(39)14-7-15(25(27,28)29)9-16(8-14)26(30,31)32/h2-10,12,20,39H,11H2,1H3,(H,36,37)(H2,34,35,40).

What are the key properties of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?

4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 562.47 g/mol, XLogP of 5.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135681565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).