2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid

C25H21F3N2O3 — CID 70694325

IUPAC2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
SMILESO=C(O)CNCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)20-14-18(9-10-19(20)17-6-2-1-3-7-17)24-30-21-13-16(8-11-22(21)33-24)5-4-12-29-15-23(31)32/h1-3,6-11,13-14,29H,4-5,12,15H2,(H,31,32)
InChIKeyJPUUPOWQVFXSDS-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.79
Rot. Bonds8

About 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid

2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid (PubChem CID 70694325) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
PubChem CID70694325
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
SMILESO=C(O)CNCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)20-14-18(9-10-19(20)17-6-2-1-3-7-17)24-30-21-13-16(8-11-22(21)33-24)5-4-12-29-15-23(31)32/h1-3,6-11,13-14,29H,4-5,12,15H2,(H,31,32)
InChIKeyJPUUPOWQVFXSDS-UHFFFAOYSA-N
XLogP5.79
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid
CID 59773062
3-[[5,7-dichloro-2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 11168141
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]methylamino]propanoic acid
CID 59773052
3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 11488190
3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid
CID 59773069
6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]hexanoic acid
CID 70688067
(2R)-2-amino-2-methyl-4-(2-phenyl-1,3-benzoxazol-5-yl)butan-1-ol
CID 58709704
2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341108
(E)-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 142897985
bicyclo[2.2.0]hexa-1,3,5-triene;3-[[2-[2-ethyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 174493710
2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid?
The IUPAC name of 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid (CID 70694325) is 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid?
The canonical SMILES for 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid is O=C(O)CNCCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid?
The InChIKey is JPUUPOWQVFXSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-25(27,28)20-14-18(9-10-19(20)17-6-2-1-3-7-17)24-30-21-13-16(8-11-22(21)33-24)5-4-12-29-15-23(31)32/h1-3,6-11,13-14,29H,4-5,12,15H2,(H,31,32).
What are the key properties of 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid?
2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid has a molecular weight of 454.45 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid is sourced from PubChem (CID 70694325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).