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

C25H26F3N3O4 — CID 24863141

IUPAC5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(C#N)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H26F3N3O4/c1-14(2)31(23(32)17-6-4-15(3)5-7-17)21-9-8-18(11-19(21)24(33)34)35-22-20(25(26,27)28)10-16(12-29)13-30-22/h8-11,13-15,17H,4-7H2,1-3H3,(H,33,34)
InChIKeyRWLWJNKRRKGYTH-UHFFFAOYSA-N
MW489.49 g/mol
LogP6.03
Rot. Bonds6

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

5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 24863141) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID24863141
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(C#N)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H26F3N3O4/c1-14(2)31(23(32)17-6-4-15(3)5-7-17)21-9-8-18(11-19(21)24(33)34)35-22-20(25(26,27)28)10-16(12-29)13-30-22/h8-11,13-15,17H,4-7H2,1-3H3,(H,33,34)
InChIKeyRWLWJNKRRKGYTH-UHFFFAOYSA-N
XLogP6.03
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 24863141) is 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(C#N)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is RWLWJNKRRKGYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-14(2)31(23(32)17-6-4-15(3)5-7-17)21-9-8-18(11-19(21)24(33)34)35-22-20(25(26,27)28)10-16(12-29)13-30-22/h8-11,13-15,17H,4-7H2,1-3H3,(H,33,34).
What are the key properties of 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 489.49 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-cyano-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 24863141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).