2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C25H20F4N2O3 — CID 135150672

IUPAC2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCCc1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H20F4N2O3/c1-2-16-5-3-14(13-30-16)18-7-6-17(12-19(18)22(32)33)31-23(34)24(9-10-24)20-8-4-15(11-21(20)26)25(27,28)29/h3-8,11-13H,2,9-10H2,1H3,(H,31,34)(H,32,33)
InChIKeyOWSOOCFQTAMTRH-UHFFFAOYSA-N
MW472.44 g/mol
LogP5.84
Rot. Bonds6

About 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150672) has the molecular formula C25H20F4N2O3 and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150672
Molecular FormulaC25H20F4N2O3
Molecular Weight472.44 g/mol
Exact Mass472.14
IUPAC Name2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCCc1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H20F4N2O3/c1-2-16-5-3-14(13-30-16)18-7-6-17(12-19(18)22(32)33)31-23(34)24(9-10-24)20-8-4-15(11-21(20)26)25(27,28)29/h3-8,11-13H,2,9-10H2,1H3,(H,31,34)(H,32,33)
InChIKeyOWSOOCFQTAMTRH-UHFFFAOYSA-N
XLogP5.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150672) is 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is CCc1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is OWSOOCFQTAMTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O3/c1-2-16-5-3-14(13-30-16)18-7-6-17(12-19(18)22(32)33)31-23(34)24(9-10-24)20-8-4-15(11-21(20)26)25(27,28)29/h3-8,11-13H,2,9-10H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 472.44 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-3-pyridinyl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).