6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide

C21H22F3N3O3 — CID 69135062

IUPAC6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1c(O)cc2nc(C(F)(F)F)n(C)c2c1C(O)CCc1ccccc1
InChIInChI=1S/C21H22F3N3O3/c1-26(2)19(30)17-15(29)11-13-18(27(3)20(25-13)21(22,23)24)16(17)14(28)10-9-12-7-5-4-6-8-12/h4-8,11,14,28-29H,9-10H2,1-3H3
InChIKeyQTGNKSWUBJJNBW-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.67
Rot. Bonds5

About 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide

6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 69135062) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID69135062
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1c(O)cc2nc(C(F)(F)F)n(C)c2c1C(O)CCc1ccccc1
InChIInChI=1S/C21H22F3N3O3/c1-26(2)19(30)17-15(29)11-13-18(27(3)20(25-13)21(22,23)24)16(17)14(28)10-9-12-7-5-4-6-8-12/h4-8,11,14,28-29H,9-10H2,1-3H3
InChIKeyQTGNKSWUBJJNBW-UHFFFAOYSA-N
XLogP3.67
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 69135062) is 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide is CN(C)C(=O)c1c(O)cc2nc(C(F)(F)F)n(C)c2c1C(O)CCc1ccccc1.
What is the InChIKey of 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is QTGNKSWUBJJNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-26(2)19(30)17-15(29)11-13-18(27(3)20(25-13)21(22,23)24)16(17)14(28)10-9-12-7-5-4-6-8-12/h4-8,11,14,28-29H,9-10H2,1-3H3.
What are the key properties of 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(1-hydroxy-3-phenylpropyl)-N,N,3-trimethyl-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 69135062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).