ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate

C25H23F3N2O3 — CID 57479002

IUPACethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3/c1-3-33-24(31)20-12-16(15-7-8-15)9-10-22(20)30-18-13-21(25(26,27)28)23(29-14-18)17-5-4-6-19(11-17)32-2/h4-6,9-15,30H,3,7-8H2,1-2H3
InChIKeyLYNQCJXTQGEYKD-UHFFFAOYSA-N
MW456.46 g/mol
LogP6.57
Rot. Bonds7

About ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate

ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate (PubChem CID 57479002) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
PubChem CID57479002
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Nameethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O3/c1-3-33-24(31)20-12-16(15-7-8-15)9-10-22(20)30-18-13-21(25(26,27)28)23(29-14-18)17-5-4-6-19(11-17)32-2/h4-6,9-15,30H,3,7-8H2,1-2H3
InChIKeyLYNQCJXTQGEYKD-UHFFFAOYSA-N
XLogP6.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate with MolForge

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Related Compounds

benzoic acid;5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoate
CID 162189350
2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
CID 159286301
4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
CID 143761378
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565
2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 142788108
tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate
CID 142788115
methyl 5-cyclopropyl-2-[(6-pyridin-3-yl-3-pyridinyl)amino]benzoate
CID 67395037
methyl 5-cyclopropyl-2-[[2-(2,3-difluorophenyl)pyrimidin-5-yl]amino]benzoate
CID 56967049
methyl 5-cyclopropyl-2-[[2-(2-cyclopropyloxyphenyl)pyrimidin-5-yl]amino]benzoate
CID 56967047
2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415896
5-cyclopropyl-2-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-3-carboxylic acid
CID 24988290

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate (CID 57479002) is ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate is CCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The InChIKey is LYNQCJXTQGEYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-3-33-24(31)20-12-16(15-7-8-15)9-10-22(20)30-18-13-21(25(26,27)28)23(29-14-18)17-5-4-6-19(11-17)32-2/h4-6,9-15,30H,3,7-8H2,1-2H3.
What are the key properties of ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate has a molecular weight of 456.46 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 57479002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).