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

C24H27F3N2O4 — CID 24862978

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H27F3N2O4/c1-14(2)29(22(30)16-8-6-15(3)7-9-16)20-11-10-17(13-18(20)23(31)32)33-21-19(24(25,26)27)5-4-12-28-21/h4-5,10-16H,6-9H2,1-3H3,(H,31,32)
InChIKeyAPDUYPFZHCHODG-UHFFFAOYSA-N
MW464.48 g/mol
LogP6.16
Rot. Bonds6

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

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 24862978) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID24862978
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C24H27F3N2O4/c1-14(2)29(22(30)16-8-6-15(3)7-9-16)20-11-10-17(13-18(20)23(31)32)33-21-19(24(25,26)27)5-4-12-28-21/h4-5,10-16H,6-9H2,1-3H3,(H,31,32)
InChIKeyAPDUYPFZHCHODG-UHFFFAOYSA-N
XLogP6.16
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 24862978) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is APDUYPFZHCHODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-14(2)29(22(30)16-8-6-15(3)7-9-16)20-11-10-17(13-18(20)23(31)32)33-21-19(24(25,26)27)5-4-12-28-21/h4-5,10-16H,6-9H2,1-3H3,(H,31,32).
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 464.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 24862978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).