4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid

C24H26F3NO4 — CID 72725127

IUPAC4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(Oc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C24H26F3NO4/c1-15(2)28(22(29)16-8-10-17(11-9-16)24(25,26)27)21-14-19(12-13-20(21)23(30)31)32-18-6-4-3-5-7-18/h3-7,12-17H,8-11H2,1-2H3,(H,30,31)
InChIKeyJAEAJWWBMQTBKI-UHFFFAOYSA-N
MW449.47 g/mol
LogP6.29
Rot. Bonds6

About 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid

4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid (PubChem CID 72725127) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
PubChem CID72725127
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(Oc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C24H26F3NO4/c1-15(2)28(22(29)16-8-10-17(11-9-16)24(25,26)27)21-14-19(12-13-20(21)23(30)31)32-18-6-4-3-5-7-18/h3-7,12-17H,8-11H2,1-2H3,(H,30,31)
InChIKeyJAEAJWWBMQTBKI-UHFFFAOYSA-N
XLogP6.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The IUPAC name of 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid (CID 72725127) is 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The canonical SMILES for 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid is CC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(Oc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The InChIKey is JAEAJWWBMQTBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-15(2)28(22(29)16-8-10-17(11-9-16)24(25,26)27)21-14-19(12-13-20(21)23(30)31)32-18-6-4-3-5-7-18/h3-7,12-17H,8-11H2,1-2H3,(H,30,31).
What are the key properties of 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid has a molecular weight of 449.47 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-2-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 72725127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).