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

C26H29F5N4O3 — CID 177304149

IUPAC4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
SMILESCC1CC(O)(c2cccc(C(F)F)n2)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
InChIInChI=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
InChIKeyKJKWCOYXZRVEIZ-UHFFFAOYSA-N
MW540.53 g/mol
LogP4.88
Rot. Bonds6

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 Name4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
PubChem CID177304149
Molecular FormulaC26H29F5N4O3
Molecular Weight540.53 g/mol
Exact Mass540.22
IUPAC Name4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
SMILESCC1CC(O)(c2cccc(C(F)F)n2)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
InChIInChI=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
InChIKeyKJKWCOYXZRVEIZ-UHFFFAOYSA-N
XLogP4.88
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).