2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C21H20F3N3O3 — CID 110165490

IUPAC2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(C)n1cnc2cc(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C21H20F3N3O3/c1-13(2)27-12-25-17-9-15(6-7-18(17)27)20(30)26(11-19(28)29)10-14-4-3-5-16(8-14)21(22,23)24/h3-9,12-13H,10-11H2,1-2H3,(H,28,29)
InChIKeySAXPFLGOSCDRIF-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.36
Rot. Bonds6

About 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 110165490) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID110165490
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(C)n1cnc2cc(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C21H20F3N3O3/c1-13(2)27-12-25-17-9-15(6-7-18(17)27)20(30)26(11-19(28)29)10-14-4-3-5-16(8-14)21(22,23)24/h3-9,12-13H,10-11H2,1-2H3,(H,28,29)
InChIKeySAXPFLGOSCDRIF-UHFFFAOYSA-N
XLogP4.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,3-difluorophenyl)methyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165737
2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165448
2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110165527
N-benzyl-N-methyl-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765703
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
N-benzyl-N-ethyl-1-methylbenzimidazole-5-carboxamide
CID 110692583
2-[(3-fluorophenyl)methyl-(2-methyl-1-phenylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165667
2-[2-methylpropyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 119192810
3,5-dichloro-N-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2766762
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 175655059
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 146085025

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 110165490) is 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CC(C)n1cnc2cc(C(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is SAXPFLGOSCDRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13(2)27-12-25-17-9-15(6-7-18(17)27)20(30)26(11-19(28)29)10-14-4-3-5-16(8-14)21(22,23)24/h3-9,12-13H,10-11H2,1-2H3,(H,28,29).
What are the key properties of 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 419.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylbenzimidazole-5-carbonyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 110165490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).