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

C23H20F3N3O3 — CID 73294805

IUPAC2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCC3CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C23H20F3N3O3/c1-13-8-16(10-17(9-13)28-22-27-7-6-20(29-22)23(24,25)26)15-4-5-19(18(11-15)21(30)31)32-12-14-2-3-14/h4-11,14H,2-3,12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyJGZAXWFMMFDMPR-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.70
Rot. Bonds7

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

2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 73294805) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID73294805
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCC3CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C23H20F3N3O3/c1-13-8-16(10-17(9-13)28-22-27-7-6-20(29-22)23(24,25)26)15-4-5-19(18(11-15)21(30)31)32-12-14-2-3-14/h4-11,14H,2-3,12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyJGZAXWFMMFDMPR-UHFFFAOYSA-N
XLogP5.70
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 73294805) is 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCC3CC3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is JGZAXWFMMFDMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-13-8-16(10-17(9-13)28-22-27-7-6-20(29-22)23(24,25)26)15-4-5-19(18(11-15)21(30)31)32-12-14-2-3-14/h4-11,14H,2-3,12H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 443.43 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 73294805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).