2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

C30H29F3N2O5 — CID 58970085

IUPAC2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC(=O)N1CCC(N(C(=O)c2ccc(C)c(C)c2)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C30H29F3N2O5/c1-18-8-9-21(16-19(18)2)28(37)35(22-12-14-34(15-13-22)20(3)36)26-11-10-23(17-24(26)29(38)39)40-27-7-5-4-6-25(27)30(31,32)33/h4-11,16-17,22H,12-15H2,1-3H3,(H,38,39)
InChIKeyKEAHCCDNHYDGEX-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.47
Rot. Bonds6

About 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 58970085) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID58970085
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC(=O)N1CCC(N(C(=O)c2ccc(C)c(C)c2)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C30H29F3N2O5/c1-18-8-9-21(16-19(18)2)28(37)35(22-12-14-34(15-13-22)20(3)36)26-11-10-23(17-24(26)29(38)39)40-27-7-5-4-6-25(27)30(31,32)33/h4-11,16-17,22H,12-15H2,1-3H3,(H,38,39)
InChIKeyKEAHCCDNHYDGEX-UHFFFAOYSA-N
XLogP6.47
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (CID 58970085) is 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is CC(=O)N1CCC(N(C(=O)c2ccc(C)c(C)c2)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is KEAHCCDNHYDGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-18-8-9-21(16-19(18)2)28(37)35(22-12-14-34(15-13-22)20(3)36)26-11-10-23(17-24(26)29(38)39)40-27-7-5-4-6-25(27)30(31,32)33/h4-11,16-17,22H,12-15H2,1-3H3,(H,38,39).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 554.57 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)-(3,4-dimethylbenzoyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 58970085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).