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

C25H20F4N2O4 — CID 135175781

IUPAC5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid
SMILESCC(O)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H20F4N2O4/c1-13(32)21-7-2-14(12-30-21)17-5-4-16(11-18(17)22(33)34)31-23(35)24(8-9-24)19-6-3-15(10-20(19)26)25(27,28)29/h2-7,10-13,32H,8-9H2,1H3,(H,31,35)(H,33,34)
InChIKeyCUVOZKCINXKMCZ-UHFFFAOYSA-N
MW488.44 g/mol
LogP5.33
Rot. Bonds6

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

5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid (PubChem CID 135175781) has the molecular formula C25H20F4N2O4 and a molecular weight of 488.44 g/mol. Its IUPAC name is 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid
PubChem CID135175781
Molecular FormulaC25H20F4N2O4
Molecular Weight488.44 g/mol
Exact Mass488.14
IUPAC Name5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid
SMILESCC(O)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H20F4N2O4/c1-13(32)21-7-2-14(12-30-21)17-5-4-16(11-18(17)22(33)34)31-23(35)24(8-9-24)19-6-3-15(10-20(19)26)25(27,28)29/h2-7,10-13,32H,8-9H2,1H3,(H,31,35)(H,33,34)
InChIKeyCUVOZKCINXKMCZ-UHFFFAOYSA-N
XLogP5.33
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid (CID 135175781) is 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid is CC(O)c1ccc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid?
The InChIKey is CUVOZKCINXKMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O4/c1-13(32)21-7-2-14(12-30-21)17-5-4-16(11-18(17)22(33)34)31-23(35)24(8-9-24)19-6-3-15(10-20(19)26)25(27,28)29/h2-7,10-13,32H,8-9H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid?
5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid has a molecular weight of 488.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[6-(1-hydroxyethyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 135175781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).