5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C25H29F2NO4 — CID 72725257

IUPAC5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H29F2NO4/c1-15(2)28(24(29)17-10-8-16(3)9-11-17)21-13-12-18(14-20(21)25(30)31)32-22-7-5-4-6-19(22)23(26)27/h4-7,12-17,23H,8-11H2,1-3H3,(H,30,31)
InChIKeySLHHQSSCNQPRLD-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.68
Rot. Bonds7

About 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 72725257) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID72725257
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H29F2NO4/c1-15(2)28(24(29)17-10-8-16(3)9-11-17)21-13-12-18(14-20(21)25(30)31)32-22-7-5-4-6-19(22)23(26)27/h4-7,12-17,23H,8-11H2,1-3H3,(H,30,31)
InChIKeySLHHQSSCNQPRLD-UHFFFAOYSA-N
XLogP6.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 72725257) is 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is SLHHQSSCNQPRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-15(2)28(24(29)17-10-8-16(3)9-11-17)21-13-12-18(14-20(21)25(30)31)32-22-7-5-4-6-19(22)23(26)27/h4-7,12-17,23H,8-11H2,1-3H3,(H,30,31).
What are the key properties of 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 445.51 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 72725257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).