4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C36H27F9N2O4 — CID 16657404

IUPAC4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C)on1
InChIInChI=1S/C36H27F9N2O4/c1-19-10-23(33(48)49)4-7-28(19)22-5-9-31(50-3)30(15-22)29-8-6-25(34(37,38)39)14-24(29)18-47(32-11-20(2)51-46-32)17-21-12-26(35(40,41)42)16-27(13-21)36(43,44)45/h4-16H,17-18H2,1-3H3,(H,48,49)
InChIKeyRRCDTEJTMFOGFT-UHFFFAOYSA-N
MW722.60 g/mol
LogP10.60
Rot. Bonds9

About 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 16657404) has the molecular formula C36H27F9N2O4 and a molecular weight of 722.60 g/mol. Its IUPAC name is 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID16657404
Molecular FormulaC36H27F9N2O4
Molecular Weight722.60 g/mol
Exact Mass722.18
IUPAC Name4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C)on1
InChIInChI=1S/C36H27F9N2O4/c1-19-10-23(33(48)49)4-7-28(19)22-5-9-31(50-3)30(15-22)29-8-6-25(34(37,38)39)14-24(29)18-47(32-11-20(2)51-46-32)17-21-12-26(35(40,41)42)16-27(13-21)36(43,44)45/h4-16H,17-18H2,1-3H3,(H,48,49)
InChIKeyRRCDTEJTMFOGFT-UHFFFAOYSA-N
XLogP10.60
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.60
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 16657404) is 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C)on1.
What is the InChIKey of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is RRCDTEJTMFOGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F9N2O4/c1-19-10-23(33(48)49)4-7-28(19)22-5-9-31(50-3)30(15-22)29-8-6-25(34(37,38)39)14-24(29)18-47(32-11-20(2)51-46-32)17-21-12-26(35(40,41)42)16-27(13-21)36(43,44)45/h4-16H,17-18H2,1-3H3,(H,48,49).
What are the key properties of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 722.60 g/mol, XLogP of 10.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2-oxazol-3-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 16657404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).