2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid

C28H21F4NO4 — CID 22490166

IUPAC2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C(=O)c1ccccc1F
InChIInChI=1S/C28H21F4NO4/c29-23-13-7-5-11-21(23)26(34)33(24(27(35)36)16-18-8-2-1-3-9-18)17-19-14-15-25(37-19)20-10-4-6-12-22(20)28(30,31)32/h1-15,24H,16-17H2,(H,35,36)
InChIKeyPNHBCGJAMURSGA-UHFFFAOYSA-N
MW511.47 g/mol
LogP6.44
Rot. Bonds8

About 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid

2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid (PubChem CID 22490166) has the molecular formula C28H21F4NO4 and a molecular weight of 511.47 g/mol. Its IUPAC name is 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid
PubChem CID22490166
Molecular FormulaC28H21F4NO4
Molecular Weight511.47 g/mol
Exact Mass511.14
IUPAC Name2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C(=O)c1ccccc1F
InChIInChI=1S/C28H21F4NO4/c29-23-13-7-5-11-21(23)26(34)33(24(27(35)36)16-18-8-2-1-3-9-18)17-19-14-15-25(37-19)20-10-4-6-12-22(20)28(30,31)32/h1-15,24H,16-17H2,(H,35,36)
InChIKeyPNHBCGJAMURSGA-UHFFFAOYSA-N
XLogP6.44
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dichlorobenzoyl)-[[5-(3-fluorophenyl)furan-2-yl]methyl]amino]-3-phenylpropanoic acid
CID 22490144
2-[[5-(1-benzofuran-2-yl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 22490155
(2S)-2-[[5-(3-cyanophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 10186266
3-amino-N-cyclopropyl-N-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]propanamide;hydrochloride
CID 119303213
3-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]propan-1-ol
CID 170887550
3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid
CID 22490172
1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]butan-2-amine;hydrochloride
CID 170889105
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
3-[[(1-carboxy-2-phenylethyl)-(2,4-dichlorobenzoyl)amino]methyl]benzoic acid
CID 22490115
1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]ethanol
CID 62500368
(2S)-2-[(4-bromophenyl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
CID 504677
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid (CID 22490166) is 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N(Cc1ccc(-c2ccccc2C(F)(F)F)o1)C(=O)c1ccccc1F.
What is the InChIKey of 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The InChIKey is PNHBCGJAMURSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4NO4/c29-23-13-7-5-11-21(23)26(34)33(24(27(35)36)16-18-8-2-1-3-9-18)17-19-14-15-25(37-19)20-10-4-6-12-22(20)28(30,31)32/h1-15,24H,16-17H2,(H,35,36).
What are the key properties of 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 511.47 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorobenzoyl)-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22490166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).