2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid

C23H19ClF3NO2S — CID 20610331

IUPAC2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C(/c1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C23H19ClF3NO2S/c1-28(14-22(29)30)12-11-19(20-9-10-21(24)31-20)16-7-5-15(6-8-16)17-3-2-4-18(13-17)23(25,26)27/h2-11,13H,12,14H2,1H3,(H,29,30)/b19-11-
InChIKeyNEMXRGKHKSOHJD-ODLFYWEKSA-N
MW465.92 g/mol
LogP6.54
Rot. Bonds7

About 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid

2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid (PubChem CID 20610331) has the molecular formula C23H19ClF3NO2S and a molecular weight of 465.92 g/mol. Its IUPAC name is 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid
PubChem CID20610331
Molecular FormulaC23H19ClF3NO2S
Molecular Weight465.92 g/mol
Exact Mass465.08
IUPAC Name2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C(/c1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C23H19ClF3NO2S/c1-28(14-22(29)30)12-11-19(20-9-10-21(24)31-20)16-7-5-15(6-8-16)17-3-2-4-18(13-17)23(25,26)27/h2-11,13H,12,14H2,1H3,(H,29,30)/b19-11-
InChIKeyNEMXRGKHKSOHJD-ODLFYWEKSA-N
XLogP6.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid (CID 20610331) is 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid is CN(C/C=C(/c1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)s1)CC(=O)O.
What is the InChIKey of 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid?
The InChIKey is NEMXRGKHKSOHJD-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H19ClF3NO2S/c1-28(14-22(29)30)12-11-19(20-9-10-21(24)31-20)16-7-5-15(6-8-16)17-3-2-4-18(13-17)23(25,26)27/h2-11,13H,12,14H2,1H3,(H,29,30)/b19-11-.
What are the key properties of 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid?
2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid has a molecular weight of 465.92 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(5-chlorothiophen-2-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]-methylamino]acetic acid is sourced from PubChem (CID 20610331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).