5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C26H29F3N2O4 — CID 24863053

IUPAC5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESC=Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O4/c1-5-17-12-21(26(27,28)29)23(30-14-17)35-19-10-11-22(20(13-19)25(33)34)31(15(2)3)24(32)18-8-6-16(4)7-9-18/h5,10-16,18H,1,6-9H2,2-4H3,(H,33,34)
InChIKeyWUXDHJKGPGIICC-UHFFFAOYSA-N
MW490.52 g/mol
LogP6.80
Rot. Bonds7

About 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 24863053) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID24863053
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESC=Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O4/c1-5-17-12-21(26(27,28)29)23(30-14-17)35-19-10-11-22(20(13-19)25(33)34)31(15(2)3)24(32)18-8-6-16(4)7-9-18/h5,10-16,18H,1,6-9H2,2-4H3,(H,33,34)
InChIKeyWUXDHJKGPGIICC-UHFFFAOYSA-N
XLogP6.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
1-(2,4-Difluorobenzyl)-6-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}quinazolin-4(1h)-One
CID 71563398
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-4-pyridyl]oxy]benzoic acid
CID 49772599
1-[(2,4-Difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033687
1-(p-Tolylmethyl)-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033690
4-fluoro-2-[[(1S)-2-methoxy-1-methyl-ethyl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 58115755
1-Benzyl-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 58439406
4-[1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)propyl]benzoic acid
CID 58905313
4-[(1S)-1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 58905345
4-Fluoro-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 59569091
2-[3-(Pyridin-4-yloxy)benzoylamino]benzoic acid
CID 11209825

Frequently Asked Questions

What is the IUPAC name of 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 24863053) is 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is C=Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is WUXDHJKGPGIICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-5-17-12-21(26(27,28)29)23(30-14-17)35-19-10-11-22(20(13-19)25(33)34)31(15(2)3)24(32)18-8-6-16(4)7-9-18/h5,10-16,18H,1,6-9H2,2-4H3,(H,33,34).
What are the key properties of 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 490.52 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 24863053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).