1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C33H25F3N2O3 — CID 52915072

IUPAC1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C33H25F3N2O3/c1-20-29(37-26-6-4-5-24(19-26)27-7-2-3-8-28(27)33(34,35)36)30(41-38-20)23-11-9-21(10-12-23)22-13-15-25(16-14-22)32(17-18-32)31(39)40/h2-16,19,37H,17-18H2,1H3,(H,39,40)
InChIKeyATOLJETUPHYREF-UHFFFAOYSA-N
MW554.57 g/mol
LogP8.86
Rot. Bonds7

About 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915072) has the molecular formula C33H25F3N2O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID52915072
Molecular FormulaC33H25F3N2O3
Molecular Weight554.57 g/mol
Exact Mass554.18
IUPAC Name1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C33H25F3N2O3/c1-20-29(37-26-6-4-5-24(19-26)27-7-2-3-8-28(27)33(34,35)36)30(41-38-20)23-11-9-21(10-12-23)22-13-15-25(16-14-22)32(17-18-32)31(39)40/h2-16,19,37H,17-18H2,1H3,(H,39,40)
InChIKeyATOLJETUPHYREF-UHFFFAOYSA-N
XLogP8.86
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915072) is 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ATOLJETUPHYREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O3/c1-20-29(37-26-6-4-5-24(19-26)27-7-2-3-8-28(27)33(34,35)36)30(41-38-20)23-11-9-21(10-12-23)22-13-15-25(16-14-22)32(17-18-32)31(39)40/h2-16,19,37H,17-18H2,1H3,(H,39,40).
What are the key properties of 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 8.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).