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

C26H23F3N2O3 — CID 70692256

IUPAC2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid
SMILESCN(CCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1)CC(=O)O
InChIInChI=1S/C26H23F3N2O3/c1-31(16-24(32)33)13-5-6-17-9-12-23-22(14-17)30-25(34-23)19-10-11-20(18-7-3-2-4-8-18)21(15-19)26(27,28)29/h2-4,7-12,14-15H,5-6,13,16H2,1H3,(H,32,33)
InChIKeyKEYBAODRPHQWCE-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.13
Rot. Bonds8

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

2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid (PubChem CID 70692256) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid
PubChem CID70692256
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid
SMILESCN(CCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1)CC(=O)O
InChIInChI=1S/C26H23F3N2O3/c1-31(16-24(32)33)13-5-6-17-9-12-23-22(14-17)30-25(34-23)19-10-11-20(18-7-3-2-4-8-18)21(15-19)26(27,28)29/h2-4,7-12,14-15H,5-6,13,16H2,1H3,(H,32,33)
InChIKeyKEYBAODRPHQWCE-UHFFFAOYSA-N
XLogP6.13
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Flunoxaprofen
CID 68869
2-p-Tolylbenzoxazole
CID 70039
Fluorescent brightener 367
CID 78769
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
2-(2'-Methylphenyl)benzoxazole
CID 154899
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
US11572366, Example 11
CID 129138000
H-Dmt-Tic-NH-CH2-Boa
CID 44451689
{4-[4-(1,3-Benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
CID 117631954
US9714221, Example 192
CID 130233229

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid (CID 70692256) is 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid is CN(CCCc1ccc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1)CC(=O)O.
What is the InChIKey of 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid?
The InChIKey is KEYBAODRPHQWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-31(16-24(32)33)13-5-6-17-9-12-23-22(14-17)30-25(34-23)19-10-11-20(18-7-3-2-4-8-18)21(15-19)26(27,28)29/h2-4,7-12,14-15H,5-6,13,16H2,1H3,(H,32,33).
What are the key properties of 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid?
2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid has a molecular weight of 468.48 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid is sourced from PubChem (CID 70692256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).