1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid

C22H20F3N3O4 — CID 42817371

IUPAC1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CNC(=O)c1cccc(C(F)(F)F)c1)n2CC1CCCO1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)15-4-1-3-13(9-15)20(29)26-11-19-27-17-10-14(21(30)31)6-7-18(17)28(19)12-16-5-2-8-32-16/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2,(H,26,29)(H,30,31)
InChIKeyNGYUSIIFZXXXAZ-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.86
Rot. Bonds6

About 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid

1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid (PubChem CID 42817371) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid
PubChem CID42817371
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(CNC(=O)c1cccc(C(F)(F)F)c1)n2CC1CCCO1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)15-4-1-3-13(9-15)20(29)26-11-19-27-17-10-14(21(30)31)6-7-18(17)28(19)12-16-5-2-8-32-16/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2,(H,26,29)(H,30,31)
InChIKeyNGYUSIIFZXXXAZ-UHFFFAOYSA-N
XLogP3.86
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[2-(3-chlorophenyl)acetyl]amino]methyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 42817367
N-methyl-1-[1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]methanamine
CID 46310132
1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817394
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
N-[[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 41106065
N-[[1-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029337
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
3-(oxolan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 43044159
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
2-[(4-ethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10098873
N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide
CID 90334689
N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 86264435

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid (CID 42817371) is 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(CNC(=O)c1cccc(C(F)(F)F)c1)n2CC1CCCO1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is NGYUSIIFZXXXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)15-4-1-3-13(9-15)20(29)26-11-19-27-17-10-14(21(30)31)6-7-18(17)28(19)12-16-5-2-8-32-16/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2,(H,26,29)(H,30,31).
What are the key properties of 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid?
1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 447.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 42817371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).