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

C30H22F3N3O3 — CID 118307579

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccc4ccccc4c3)c(C(=O)O)c2)c1
InChIInChI=1S/C30H22F3N3O3/c1-18-12-23(15-24(13-18)35-29-34-11-10-27(36-29)30(31,32)33)22-8-9-26(25(16-22)28(37)38)39-17-19-6-7-20-4-2-3-5-21(20)14-19/h2-16H,17H2,1H3,(H,37,38)(H,34,35,36)
InChIKeyCVNJFJGMBDDOFL-UHFFFAOYSA-N
MW529.52 g/mol
LogP7.64
Rot. Bonds7

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid (PubChem CID 118307579) has the molecular formula C30H22F3N3O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid
PubChem CID118307579
Molecular FormulaC30H22F3N3O3
Molecular Weight529.52 g/mol
Exact Mass529.16
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccc4ccccc4c3)c(C(=O)O)c2)c1
InChIInChI=1S/C30H22F3N3O3/c1-18-12-23(15-24(13-18)35-29-34-11-10-27(36-29)30(31,32)33)22-8-9-26(25(16-22)28(37)38)39-17-19-6-7-20-4-2-3-5-21(20)14-19/h2-16H,17H2,1H3,(H,37,38)(H,34,35,36)
InChIKeyCVNJFJGMBDDOFL-UHFFFAOYSA-N
XLogP7.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 57.64
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-(naphthalen-2-ylmethoxy)benzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid (CID 118307579) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCc3ccc4ccccc4c3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid?
The InChIKey is CVNJFJGMBDDOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O3/c1-18-12-23(15-24(13-18)35-29-34-11-10-27(36-29)30(31,32)33)22-8-9-26(25(16-22)28(37)38)39-17-19-6-7-20-4-2-3-5-21(20)14-19/h2-16H,17H2,1H3,(H,37,38)(H,34,35,36).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(naphthalen-2-ylmethoxy)benzoic acid has a molecular weight of 529.52 g/mol, XLogP of 7.64, 7 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-(naphthalen-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 118307579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).