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

C24H26F3IN2O4 — CID 24863142

IUPAC5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(I)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H26F3IN2O4/c1-13(2)30(22(31)15-6-4-14(3)5-7-15)20-9-8-17(11-18(20)23(32)33)34-21-19(24(25,26)27)10-16(28)12-29-21/h8-15H,4-7H2,1-3H3,(H,32,33)
InChIKeyWOMDLDKJFGSOJS-UHFFFAOYSA-N
MW590.38 g/mol
LogP6.76
Rot. Bonds6

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

5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 24863142) has the molecular formula C24H26F3IN2O4 and a molecular weight of 590.38 g/mol. Its IUPAC name is 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID24863142
Molecular FormulaC24H26F3IN2O4
Molecular Weight590.38 g/mol
Exact Mass590.09
IUPAC Name5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(I)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H26F3IN2O4/c1-13(2)30(22(31)15-6-4-14(3)5-7-15)20-9-8-17(11-18(20)23(32)33)34-21-19(24(25,26)27)10-16(28)12-29-21/h8-15H,4-7H2,1-3H3,(H,32,33)
InChIKeyWOMDLDKJFGSOJS-UHFFFAOYSA-N
XLogP6.76
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.38
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 24863142) is 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(I)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is WOMDLDKJFGSOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3IN2O4/c1-13(2)30(22(31)15-6-4-14(3)5-7-15)20-9-8-17(11-18(20)23(32)33)34-21-19(24(25,26)27)10-16(28)12-29-21/h8-15H,4-7H2,1-3H3,(H,32,33).
What are the key properties of 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 590.38 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 24863142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).