2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C27H25F4N3O3 — CID 135150684

IUPAC2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cnn(C2CCCCC2)c1
InChIInChI=1S/C27H25F4N3O3/c28-23-12-17(27(29,30)31)6-9-22(23)26(10-11-26)25(37)33-18-7-8-20(21(13-18)24(35)36)16-14-32-34(15-16)19-4-2-1-3-5-19/h6-9,12-15,19H,1-5,10-11H2,(H,33,37)(H,35,36)
InChIKeyQLXDHHAUENNNDY-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.58
Rot. Bonds6

About 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150684) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150684
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Name2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cnn(C2CCCCC2)c1
InChIInChI=1S/C27H25F4N3O3/c28-23-12-17(27(29,30)31)6-9-22(23)26(10-11-26)25(37)33-18-7-8-20(21(13-18)24(35)36)16-14-32-34(15-16)19-4-2-1-3-5-19/h6-9,12-15,19H,1-5,10-11H2,(H,33,37)(H,35,36)
InChIKeyQLXDHHAUENNNDY-UHFFFAOYSA-N
XLogP6.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150684) is 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is O=C(O)c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cnn(C2CCCCC2)c1.
What is the InChIKey of 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is QLXDHHAUENNNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c28-23-12-17(27(29,30)31)6-9-22(23)26(10-11-26)25(37)33-18-7-8-20(21(13-18)24(35)36)16-14-32-34(15-16)19-4-2-1-3-5-19/h6-9,12-15,19H,1-5,10-11H2,(H,33,37)(H,35,36).
What are the key properties of 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 515.51 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).