5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole

C29H32F3N3O3 — CID 24753710

IUPAC5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
SMILESCCOc1ncccc1Cc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1C(F)(F)F
InChIInChI=1S/C29H32F3N3O3/c1-6-38-28-21(8-7-13-33-28)16-22-17-23(37-5)26-25(24(22)29(30,31)32)34-27(35(26)14-15-36-4)20-11-9-19(10-12-20)18(2)3/h7-13,17-18H,6,14-16H2,1-5H3
InChIKeyMXMSONJMVWOEPO-UHFFFAOYSA-N
MW527.59 g/mol
LogP6.89
Rot. Bonds10

About 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole

5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole (PubChem CID 24753710) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
PubChem CID24753710
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole
SMILESCCOc1ncccc1Cc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1C(F)(F)F
InChIInChI=1S/C29H32F3N3O3/c1-6-38-28-21(8-7-13-33-28)16-22-17-23(37-5)26-25(24(22)29(30,31)32)34-27(35(26)14-15-36-4)20-11-9-19(10-12-20)18(2)3/h7-13,17-18H,6,14-16H2,1-5H3
InChIKeyMXMSONJMVWOEPO-UHFFFAOYSA-N
XLogP6.89
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The IUPAC name of 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole (CID 24753710) is 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The canonical SMILES for 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole is CCOc1ncccc1Cc1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCOC)c1C(F)(F)F.
What is the InChIKey of 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
The InChIKey is MXMSONJMVWOEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-6-38-28-21(8-7-13-33-28)16-22-17-23(37-5)26-25(24(22)29(30,31)32)34-27(35(26)14-15-36-4)20-11-9-19(10-12-20)18(2)3/h7-13,17-18H,6,14-16H2,1-5H3.
What are the key properties of 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole?
5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole has a molecular weight of 527.59 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxy-3-pyridinyl)methyl]-7-methoxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-4-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 24753710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).