5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid

C31H24F3N3O3 — CID 118307598

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCc3cccc4ccccc34)c(C(=O)O)c2)c1
InChIInChI=1S/C31H24F3N3O3/c1-19-15-23(17-24(16-19)36-30-35-13-11-28(37-30)31(32,33)34)22-9-10-27(26(18-22)29(38)39)40-14-12-21-7-4-6-20-5-2-3-8-25(20)21/h2-11,13,15-18H,12,14H2,1H3,(H,38,39)(H,35,36,37)
InChIKeyGOJBEPXHVNXHHV-UHFFFAOYSA-N
MW543.55 g/mol
LogP7.69
Rot. Bonds8

About 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid (PubChem CID 118307598) has the molecular formula C31H24F3N3O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid
PubChem CID118307598
Molecular FormulaC31H24F3N3O3
Molecular Weight543.55 g/mol
Exact Mass543.18
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCc3cccc4ccccc34)c(C(=O)O)c2)c1
InChIInChI=1S/C31H24F3N3O3/c1-19-15-23(17-24(16-19)36-30-35-13-11-28(37-30)31(32,33)34)22-9-10-27(26(18-22)29(38)39)40-14-12-21-7-4-6-20-5-2-3-8-25(20)21/h2-11,13,15-18H,12,14H2,1H3,(H,38,39)(H,35,36,37)
InChIKeyGOJBEPXHVNXHHV-UHFFFAOYSA-N
XLogP7.69
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.69
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-naphthalen-1-ylethoxy)benzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid (CID 118307598) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCc3cccc4ccccc34)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid?
The InChIKey is GOJBEPXHVNXHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O3/c1-19-15-23(17-24(16-19)36-30-35-13-11-28(37-30)31(32,33)34)22-9-10-27(26(18-22)29(38)39)40-14-12-21-7-4-6-20-5-2-3-8-25(20)21/h2-11,13,15-18H,12,14H2,1H3,(H,38,39)(H,35,36,37).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-naphthalen-1-ylethoxy)benzoic acid has a molecular weight of 543.55 g/mol, XLogP of 7.69, 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-naphthalen-1-ylethoxy)benzoic acid is sourced from PubChem (CID 118307598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).