2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid

C24H22F3NO2S — CID 87854505

IUPAC2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
SMILESCc1csc(/C(=C\CN(C)CC(=O)O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C24H22F3NO2S/c1-16-12-22(31-15-16)21(10-11-28(2)14-23(29)30)18-8-6-17(7-9-18)19-4-3-5-20(13-19)24(25,26)27/h3-10,12-13,15H,11,14H2,1-2H3,(H,29,30)/b21-10-
InChIKeyKPXFAACXMKSJOM-FBHDLOMBSA-N
MW445.51 g/mol
LogP6.19
Rot. Bonds7

About 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid

2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid (PubChem CID 87854505) has the molecular formula C24H22F3NO2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
PubChem CID87854505
Molecular FormulaC24H22F3NO2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
SMILESCc1csc(/C(=C\CN(C)CC(=O)O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C24H22F3NO2S/c1-16-12-22(31-15-16)21(10-11-28(2)14-23(29)30)18-8-6-17(7-9-18)19-4-3-5-20(13-19)24(25,26)27/h3-10,12-13,15H,11,14H2,1-2H3,(H,29,30)/b21-10-
InChIKeyKPXFAACXMKSJOM-FBHDLOMBSA-N
XLogP6.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic 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 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid (CID 87854505) is 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid is Cc1csc(/C(=C\CN(C)CC(=O)O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?
The InChIKey is KPXFAACXMKSJOM-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H22F3NO2S/c1-16-12-22(31-15-16)21(10-11-28(2)14-23(29)30)18-8-6-17(7-9-18)19-4-3-5-20(13-19)24(25,26)27/h3-10,12-13,15H,11,14H2,1-2H3,(H,29,30)/b21-10-.
What are the key properties of 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?
2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid has a molecular weight of 445.51 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid is sourced from PubChem (CID 87854505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).