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

C28H24F3N3O3 — CID 118307539

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCCc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C28H24F3N3O3/c1-18-14-21(16-22(15-18)33-27-32-12-11-25(34-27)28(29,30)31)20-9-10-24(23(17-20)26(35)36)37-13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-17H,5,8,13H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyVAWHFHXFBVBASD-UHFFFAOYSA-N
MW507.51 g/mol
LogP6.92
Rot. Bonds9

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

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid (PubChem CID 118307539) has the molecular formula C28H24F3N3O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid
PubChem CID118307539
Molecular FormulaC28H24F3N3O3
Molecular Weight507.51 g/mol
Exact Mass507.18
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCCc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C28H24F3N3O3/c1-18-14-21(16-22(15-18)33-27-32-12-11-25(34-27)28(29,30)31)20-9-10-24(23(17-20)26(35)36)37-13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-17H,5,8,13H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyVAWHFHXFBVBASD-UHFFFAOYSA-N
XLogP6.92
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-phenylpropoxy)benzoic acid?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid (CID 118307539) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCCc3ccccc3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid?
The InChIKey is VAWHFHXFBVBASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O3/c1-18-14-21(16-22(15-18)33-27-32-12-11-25(34-27)28(29,30)31)20-9-10-24(23(17-20)26(35)36)37-13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-17H,5,8,13H2,1H3,(H,35,36)(H,32,33,34).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(3-phenylpropoxy)benzoic acid has a molecular weight of 507.51 g/mol, XLogP of 6.92, 9 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-(3-phenylpropoxy)benzoic acid is sourced from PubChem (CID 118307539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).