2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid

C22H22F3NO4 — CID 11589850

IUPAC2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid
SMILESCc1ccc(C2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)cc1C(=O)O
InChIInChI=1S/C22H22F3NO4/c1-14-4-7-16(12-19(14)21(28)29)17-3-2-10-26(13-17)20(27)11-15-5-8-18(9-6-15)30-22(23,24)25/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,28,29)
InChIKeyPRFRPKJECDWOAR-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.54
Rot. Bonds5

About 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid

2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid (PubChem CID 11589850) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid
PubChem CID11589850
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid
SMILESCc1ccc(C2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)cc1C(=O)O
InChIInChI=1S/C22H22F3NO4/c1-14-4-7-16(12-19(14)21(28)29)17-3-2-10-26(13-17)20(27)11-15-5-8-18(9-6-15)30-22(23,24)25/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,28,29)
InChIKeyPRFRPKJECDWOAR-UHFFFAOYSA-N
XLogP4.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid (CID 11589850) is 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid is Cc1ccc(C2CCCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is PRFRPKJECDWOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-14-4-7-16(12-19(14)21(28)29)17-3-2-10-26(13-17)20(27)11-15-5-8-18(9-6-15)30-22(23,24)25/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,28,29).
What are the key properties of 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid?
2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 421.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 11589850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).