3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid

C24H17F5N2O3 — CID 59773062

IUPAC3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2oc(-c3ccc(-c4cc(F)cc(F)c4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C24H17F5N2O3/c25-16-8-15(9-17(26)11-16)18-3-2-14(10-19(18)24(27,28)29)23-31-20-7-13(1-4-21(20)34-23)12-30-6-5-22(32)33/h1-4,7-11,30H,5-6,12H2,(H,32,33)
InChIKeyOHPYLNBQJLQQDV-UHFFFAOYSA-N
MW476.40 g/mol
LogP6.02
Rot. Bonds7

About 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid

3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid (PubChem CID 59773062) has the molecular formula C24H17F5N2O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid
PubChem CID59773062
Molecular FormulaC24H17F5N2O3
Molecular Weight476.40 g/mol
Exact Mass476.12
IUPAC Name3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2oc(-c3ccc(-c4cc(F)cc(F)c4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C24H17F5N2O3/c25-16-8-15(9-17(26)11-16)18-3-2-14(10-19(18)24(27,28)29)23-31-20-7-13(1-4-21(20)34-23)12-30-6-5-22(32)33/h1-4,7-11,30H,5-6,12H2,(H,32,33)
InChIKeyOHPYLNBQJLQQDV-UHFFFAOYSA-N
XLogP6.02
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 56.02
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

2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
CID 70694325
3-[[2-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]methylamino]propanoic acid
CID 11488190
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
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
3-[[4-oxo-2-[4-phenyl-3-(trifluoromethyl)phenyl]chromen-7-yl]methylamino]propanoic acid
CID 59773069
1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
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
N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
CID 82357751
3-(1-benzofuran-5-ylmethylamino)propanoic acid
CID 139017040
1-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357631
2-[2-[3-[[3-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]phenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341108

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid (CID 59773062) is 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2oc(-c3ccc(-c4cc(F)cc(F)c4)c(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid?
The InChIKey is OHPYLNBQJLQQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N2O3/c25-16-8-15(9-17(26)11-16)18-3-2-14(10-19(18)24(27,28)29)23-31-20-7-13(1-4-21(20)34-23)12-30-6-5-22(32)33/h1-4,7-11,30H,5-6,12H2,(H,32,33).
What are the key properties of 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid?
3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid has a molecular weight of 476.40 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(3,5-difluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 59773062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).