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

C27H22F3N3O3 — CID 118307614

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C27H22F3N3O3/c1-17-13-20(15-21(14-17)32-26-31-11-9-24(33-26)27(28,29)30)19-7-8-23(22(16-19)25(34)35)36-12-10-18-5-3-2-4-6-18/h2-9,11,13-16H,10,12H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyILNXGVIEUYVOJK-UHFFFAOYSA-N
MW493.49 g/mol
LogP6.53
Rot. Bonds8

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid (PubChem CID 118307614) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid
PubChem CID118307614
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C27H22F3N3O3/c1-17-13-20(15-21(14-17)32-26-31-11-9-24(33-26)27(28,29)30)19-7-8-23(22(16-19)25(34)35)36-12-10-18-5-3-2-4-6-18/h2-9,11,13-16H,10,12H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyILNXGVIEUYVOJK-UHFFFAOYSA-N
XLogP6.53
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid (CID 118307614) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCc3ccccc3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid?
The InChIKey is ILNXGVIEUYVOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-17-13-20(15-21(14-17)32-26-31-11-9-24(33-26)27(28,29)30)19-7-8-23(22(16-19)25(34)35)36-12-10-18-5-3-2-4-6-18/h2-9,11,13-16H,10,12H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid has a molecular weight of 493.49 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-phenylethoxy)benzoic acid is sourced from PubChem (CID 118307614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).