4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol

C26H29F5N4O3 — CID 177304149

About 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol

4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol (PubChem CID 177304149) has the molecular formula C26H29F5N4O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
• PubChem CID: 177304149
• Molecular Formula: C26H29F5N4O3
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.22
• IUPAC Name: 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
• SMILES: CC1CC(O)(c2cccc(C(F)F)n2)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
• InChI: InChI=1S/C26H29F5N4O3/c1-14-8-25(37,21-5-3-4-19(34-21)23(27)28)9-15(33-14)12-38-17-6-18(26(29,30)31)22-20(7-17)32-13-35(22)16-10-24(2,36)11-16/h3-7,13-16,23,33,36-37H,8-12H2,1-2H3
• InChIKey: KJKWCOYXZRVEIZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 92.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol?

The IUPAC name of 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol (CID 177304149) is 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol.

What is the SMILES notation for 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol?

The canonical SMILES for 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol is CC1CC(O)(c2cccc(C(F)F)n2)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1.

What is the InChIKey of 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol?

The InChIKey is KJKWCOYXZRVEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N4O3/c1-14-8-25(37,21-5-3-4-19(34-21)23(27)28)9-15(33-14)12-38-17-6-18(26(29,30)31)22-20(7-17)32-13-35(22)16-10-24(2,36)11-16/h3-7,13-16,23,33,36-37H,8-12H2,1-2H3.

What are the key properties of 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol?

4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol has a molecular weight of 540.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol is sourced from PubChem (CID 177304149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).