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

C22H21F4N3O3 — CID 110165406

IUPAC2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1F)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C22H21F4N3O3/c23-16-7-2-1-6-15(16)11-13-28(14-20(31)32)19(30)10-5-12-29-18-9-4-3-8-17(18)27-21(29)22(24,25)26/h1-4,6-9H,5,10-14H2,(H,31,32)
InChIKeySQVJEQOEIQEAFK-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.13
Rot. Bonds9

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

2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid (PubChem CID 110165406) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid
PubChem CID110165406
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Name2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1F)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C22H21F4N3O3/c23-16-7-2-1-6-15(16)11-13-28(14-20(31)32)19(30)10-5-12-29-18-9-4-3-8-17(18)27-21(29)22(24,25)26/h1-4,6-9H,5,10-14H2,(H,31,32)
InChIKeySQVJEQOEIQEAFK-UHFFFAOYSA-N
XLogP4.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid
CID 110165538
1-(3-phenylpropyl)-2-(trifluoromethyl)benzimidazole
CID 16996767
methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
CID 56791848
N-(2-aminoethyl)-N-(2-phenylethyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide;hydrochloride
CID 120885487
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
N,N-diethyl-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 977171
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
methyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butyl]borinic acid
CID 70965481
N-ethyl-N-(2-methylprop-2-enyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 112787939
N-(3-phenylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 27647017
2-phenoxy-N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]acetamide
CID 53063129
N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]furan-2-carboxamide
CID 53063111

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid?
The IUPAC name of 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid (CID 110165406) is 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid is O=C(O)CN(CCc1ccccc1F)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid?
The InChIKey is SQVJEQOEIQEAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c23-16-7-2-1-6-15(16)11-13-28(14-20(31)32)19(30)10-5-12-29-18-9-4-3-8-17(18)27-21(29)22(24,25)26/h1-4,6-9H,5,10-14H2,(H,31,32).
What are the key properties of 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid?
2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid has a molecular weight of 451.42 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethyl-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]amino]acetic acid is sourced from PubChem (CID 110165406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).