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

C27H31F3N2O4 — CID 24863052

IUPAC5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(C4CC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H31F3N2O4/c1-15(2)32(25(33)18-6-4-16(3)5-7-18)23-11-10-20(13-21(23)26(34)35)36-24-22(27(28,29)30)12-19(14-31-24)17-8-9-17/h10-18H,4-9H2,1-3H3,(H,34,35)
InChIKeyMZTUKAMAZAPEKP-UHFFFAOYSA-N
MW504.55 g/mol
LogP7.04
Rot. Bonds7

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

5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 24863052) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID24863052
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(C4CC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C27H31F3N2O4/c1-15(2)32(25(33)18-6-4-16(3)5-7-18)23-11-10-20(13-21(23)26(34)35)36-24-22(27(28,29)30)12-19(14-31-24)17-8-9-17/h10-18H,4-9H2,1-3H3,(H,34,35)
InChIKeyMZTUKAMAZAPEKP-UHFFFAOYSA-N
XLogP7.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 24863052) is 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(C4CC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is MZTUKAMAZAPEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-15(2)32(25(33)18-6-4-16(3)5-7-18)23-11-10-20(13-21(23)26(34)35)36-24-22(27(28,29)30)12-19(14-31-24)17-8-9-17/h10-18H,4-9H2,1-3H3,(H,34,35).
What are the key properties of 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 504.55 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 24863052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).