2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid

C21H18ClF4N3O3 — CID 110165538

IUPAC2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)cc1Cl)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C21H18ClF4N3O3/c22-15-10-14(23)8-7-13(15)11-28(12-19(31)32)18(30)6-3-9-29-17-5-2-1-4-16(17)27-20(29)21(24,25)26/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,31,32)
InChIKeyBEMUOPGXPCZGDS-UHFFFAOYSA-N
MW471.84 g/mol
LogP4.74
Rot. Bonds8

About 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid

2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid (PubChem CID 110165538) has the molecular formula C21H18ClF4N3O3 and a molecular weight of 471.84 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid
PubChem CID110165538
Molecular FormulaC21H18ClF4N3O3
Molecular Weight471.84 g/mol
Exact Mass471.10
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)cc1Cl)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C21H18ClF4N3O3/c22-15-10-14(23)8-7-13(15)11-28(12-19(31)32)18(30)6-3-9-29-17-5-2-1-4-16(17)27-20(29)21(24,25)26/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,31,32)
InChIKeyBEMUOPGXPCZGDS-UHFFFAOYSA-N
XLogP4.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid (CID 110165538) is 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid is O=C(O)CN(Cc1ccc(F)cc1Cl)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid?
The InChIKey is BEMUOPGXPCZGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N3O3/c22-15-10-14(23)8-7-13(15)11-28(12-19(31)32)18(30)6-3-9-29-17-5-2-1-4-16(17)27-20(29)21(24,25)26/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,31,32).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid?
2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid has a molecular weight of 471.84 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid is sourced from PubChem (CID 110165538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).