2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid

C17H11ClF3N3O2S — CID 90338589

IUPAC2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C17H11ClF3N3O2S/c18-13-6-5-11(27-13)16-23-12(17(19,20)21)8-14(24-16)22-10-3-1-9(2-4-10)7-15(25)26/h1-6,8H,7H2,(H,25,26)(H,22,23,24)
InChIKeyWBSKLLGECOQMDM-UHFFFAOYSA-N
MW413.81 g/mol
LogP5.25
Rot. Bonds5

About 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 90338589) has the molecular formula C17H11ClF3N3O2S and a molecular weight of 413.81 g/mol. Its IUPAC name is 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID90338589
Molecular FormulaC17H11ClF3N3O2S
Molecular Weight413.81 g/mol
Exact Mass413.02
IUPAC Name2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C17H11ClF3N3O2S/c18-13-6-5-11(27-13)16-23-12(17(19,20)21)8-14(24-16)22-10-3-1-9(2-4-10)7-15(25)26/h1-6,8H,7H2,(H,25,26)(H,22,23,24)
InChIKeyWBSKLLGECOQMDM-UHFFFAOYSA-N
XLogP5.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.81
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid (CID 90338589) is 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2cc(C(F)(F)F)nc(-c3ccc(Cl)s3)n2)cc1.
What is the InChIKey of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is WBSKLLGECOQMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2S/c18-13-6-5-11(27-13)16-23-12(17(19,20)21)8-14(24-16)22-10-3-1-9(2-4-10)7-15(25)26/h1-6,8H,7H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 413.81 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 90338589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).