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

C24H22F3NO2S — CID 69486145

IUPAC2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
SMILESCc1csc(C(=CCN(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)
InChIKeyKPXFAACXMKSJOM-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.19
Rot. Bonds7

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

2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid (PubChem CID 69486145) has the molecular formula C24H22F3NO2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
PubChem CID69486145
Molecular FormulaC24H22F3NO2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
SMILESCc1csc(C(=CCN(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)
InChIKeyKPXFAACXMKSJOM-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid (CID 69486145) is 2-[methyl-[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-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid is Cc1csc(C(=CCN(C)CC(=O)O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of 2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?
The InChIKey is KPXFAACXMKSJOM-UHFFFAOYSA-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).
What are the key properties of 2-[methyl-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid?
2-[methyl-[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-[3-(4-methylthiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid is sourced from PubChem (CID 69486145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).