2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

C23H24F3NO4 — CID 58969961

IUPAC2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC1CCC(C(=O)N(C)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C23H24F3NO4/c1-14-7-9-15(10-8-14)21(28)27(2)19-12-11-16(13-17(19)22(29)30)31-20-6-4-3-5-18(20)23(24,25)26/h3-6,11-15H,7-10H2,1-2H3,(H,29,30)
InChIKeyHHLOXMQXNBWQJP-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.99
Rot. Bonds5

About 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 58969961) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID58969961
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC1CCC(C(=O)N(C)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C23H24F3NO4/c1-14-7-9-15(10-8-14)21(28)27(2)19-12-11-16(13-17(19)22(29)30)31-20-6-4-3-5-18(20)23(24,25)26/h3-6,11-15H,7-10H2,1-2H3,(H,29,30)
InChIKeyHHLOXMQXNBWQJP-UHFFFAOYSA-N
XLogP5.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (CID 58969961) is 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is CC1CCC(C(=O)N(C)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is HHLOXMQXNBWQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-14-7-9-15(10-8-14)21(28)27(2)19-12-11-16(13-17(19)22(29)30)31-20-6-4-3-5-18(20)23(24,25)26/h3-6,11-15H,7-10H2,1-2H3,(H,29,30).
What are the key properties of 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 435.44 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 58969961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).