2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C19H13ClF3N3O2 — CID 73297067

IUPAC2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C19H13ClF3N3O2/c1-10-6-12(11-2-3-15(20)14(9-11)17(27)28)8-13(7-10)25-18-24-5-4-16(26-18)19(21,22)23/h2-9H,1H3,(H,27,28)(H,24,25,26)
InChIKeyXVPDSJIEDSJSRX-UHFFFAOYSA-N
MW407.78 g/mol
LogP5.57
Rot. Bonds4

About 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73297067) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73297067
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C19H13ClF3N3O2/c1-10-6-12(11-2-3-15(20)14(9-11)17(27)28)8-13(7-10)25-18-24-5-4-16(26-18)19(21,22)23/h2-9H,1H3,(H,27,28)(H,24,25,26)
InChIKeyXVPDSJIEDSJSRX-UHFFFAOYSA-N
XLogP5.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73297067) is 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is XVPDSJIEDSJSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c1-10-6-12(11-2-3-15(20)14(9-11)17(27)28)8-13(7-10)25-18-24-5-4-16(26-18)19(21,22)23/h2-9H,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 407.78 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73297067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).