2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol

C29H32F3N3O3 — CID 71161340

IUPAC2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol
SMILESCOc1cc(Cc2cccnc2OC(C)C)c(C(F)(F)F)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C29H32F3N3O3/c1-17(2)19-8-10-20(11-9-19)27-34-25-24(29(30,31)32)22(16-23(37-5)26(25)35(27)13-14-36)15-21-7-6-12-33-28(21)38-18(3)4/h6-12,16-18,36H,13-15H2,1-5H3
InChIKeyCKXNVWBWTHCORX-UHFFFAOYSA-N
MW527.59 g/mol
LogP6.62
Rot. Bonds9

About 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol

2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol (PubChem CID 71161340) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol
PubChem CID71161340
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol
SMILESCOc1cc(Cc2cccnc2OC(C)C)c(C(F)(F)F)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12
InChIInChI=1S/C29H32F3N3O3/c1-17(2)19-8-10-20(11-9-19)27-34-25-24(29(30,31)32)22(16-23(37-5)26(25)35(27)13-14-36)15-21-7-6-12-33-28(21)38-18(3)4/h6-12,16-18,36H,13-15H2,1-5H3
InChIKeyCKXNVWBWTHCORX-UHFFFAOYSA-N
XLogP6.62
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol (CID 71161340) is 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol is COc1cc(Cc2cccnc2OC(C)C)c(C(F)(F)F)c2nc(-c3ccc(C(C)C)cc3)n(CCO)c12.
What is the InChIKey of 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol?
The InChIKey is CKXNVWBWTHCORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-17(2)19-8-10-20(11-9-19)27-34-25-24(29(30,31)32)22(16-23(37-5)26(25)35(27)13-14-36)15-21-7-6-12-33-28(21)38-18(3)4/h6-12,16-18,36H,13-15H2,1-5H3.
What are the key properties of 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol?
2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol has a molecular weight of 527.59 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-5-[(2-propan-2-yloxy-3-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazol-1-yl]ethanol is sourced from PubChem (CID 71161340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).