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

C26H29F3N2O5 — CID 24862979

IUPAC5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC(=O)c1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O5/c1-14(2)31(24(33)17-7-5-15(3)6-8-17)22-10-9-19(12-20(22)25(34)35)36-23-21(26(27,28)29)11-18(13-30-23)16(4)32/h9-15,17H,5-8H2,1-4H3,(H,34,35)
InChIKeyLTWDLBNYYAHSIJ-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.36
Rot. Bonds7

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

5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 24862979) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is 5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID24862979
Molecular FormulaC26H29F3N2O5
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC(=O)c1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H29F3N2O5/c1-14(2)31(24(33)17-7-5-15(3)6-8-17)22-10-9-19(12-20(22)25(34)35)36-23-21(26(27,28)29)11-18(13-30-23)16(4)32/h9-15,17H,5-8H2,1-4H3,(H,34,35)
InChIKeyLTWDLBNYYAHSIJ-UHFFFAOYSA-N
XLogP6.36
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 24862979) is 5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC(=O)c1cnc(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-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is LTWDLBNYYAHSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-14(2)31(24(33)17-7-5-15(3)6-8-17)22-10-9-19(12-20(22)25(34)35)36-23-21(26(27,28)29)11-18(13-30-23)16(4)32/h9-15,17H,5-8H2,1-4H3,(H,34,35).
What are the key properties of 5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 506.52 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-acetyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 24862979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).