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

C22H22F3NO4 — CID 10387451

IUPAC2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
SMILESCc1ccc(C2CCCN(C(=O)OCc3ccc(C(F)(F)F)cc3)C2)cc1C(=O)O
InChIInChI=1S/C22H22F3NO4/c1-14-4-7-16(11-19(14)20(27)28)17-3-2-10-26(12-17)21(29)30-13-15-5-8-18(9-6-15)22(23,24)25/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,27,28)
InChIKeyCHYZNDMDRQIKKJ-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.23
Rot. Bonds4

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

2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid (PubChem CID 10387451) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
PubChem CID10387451
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
SMILESCc1ccc(C2CCCN(C(=O)OCc3ccc(C(F)(F)F)cc3)C2)cc1C(=O)O
InChIInChI=1S/C22H22F3NO4/c1-14-4-7-16(11-19(14)20(27)28)17-3-2-10-26(12-17)21(29)30-13-15-5-8-18(9-6-15)22(23,24)25/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,27,28)
InChIKeyCHYZNDMDRQIKKJ-UHFFFAOYSA-N
XLogP5.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.23
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-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid (CID 10387451) is 2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid is Cc1ccc(C2CCCN(C(=O)OCc3ccc(C(F)(F)F)cc3)C2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is CHYZNDMDRQIKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-14-4-7-16(11-19(14)20(27)28)17-3-2-10-26(12-17)21(29)30-13-15-5-8-18(9-6-15)22(23,24)25/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,27,28).
What are the key properties of 2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid?
2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 421.42 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 10387451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).