4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C24H26F3N3O3 — CID 67403914

IUPAC4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCc1[nH]nc2c(C(C)OCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(C(F)(F)F)cc12
InChIInChI=1S/C24H26F3N3O3/c1-15-19-12-18(24(25,26)27)13-20(21(19)29-28-15)16(2)33-14-23(17-6-4-3-5-7-17)8-10-30(11-9-23)22(31)32/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyLHPJXIVXHQEUHW-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.68
Rot. Bonds5

About 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67403914) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID67403914
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCc1[nH]nc2c(C(C)OCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(C(F)(F)F)cc12
InChIInChI=1S/C24H26F3N3O3/c1-15-19-12-18(24(25,26)27)13-20(21(19)29-28-15)16(2)33-14-23(17-6-4-3-5-7-17)8-10-30(11-9-23)22(31)32/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyLHPJXIVXHQEUHW-UHFFFAOYSA-N
XLogP5.68
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methyl]-1H-indazole
CID 168286314
5-[[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]methyl]-1H-indazole
CID 168292951
1'-[4-[5-(trifluoromethyl)-2H-indazol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 22012179
7-(((4-Phenylpiperidin-4-yl)methoxy)methyl)-5-(trifluoromethyl)-1H-indazole
CID 25159651
7-(((1-Methyl-4-phenylpiperidin-4-yl) methoxy) methyl)-5-(trifluoromethyl)-1H-indazole
CID 25159655
7-(((4-(4-Fluorophenyl)-1-methylpiperidin-4-yl)methoxy)methyl)-5-(trifluoromethyl)-1H-indazole
CID 25159786
(+/-)-7-(1-((4-Phenylpiperidin-4-yl)methoxy)ethyl)-5-(trifluoromethyl)-1H-indazole
CID 25159918
7-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-5-(trifluoromethyl)-1H-indazole
CID 25160047
3-Bromo-7-(((4-phenylpiperidin-4-yl)methoxy)methyl)-5-(trifluoromethyl)-1H-indazole
CID 25160049
3-Cyclopropyl-7-(((4-phenylpiperidin-4-yl)methoxy)methyl)-5-(trifluoromethyl)-1H-indazole
CID 25160050
3-Methyl-7-(((4-phenylpiperidin-4-yl)methoxy)methyl)-5-(trifluoromethyl)-1H-indazole
CID 25160051
(+/-)-3-Methyl-7-(1-((4-phenylpiperidin-4-yl)methoxy)ethyl)-5-(trifluoromethyl)-1H-indazole
CID 25160052

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 67403914) is 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid is Cc1[nH]nc2c(C(C)OCC3(c4ccccc4)CCN(C(=O)O)CC3)cc(C(F)(F)F)cc12.
What is the InChIKey of 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is LHPJXIVXHQEUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-15-19-12-18(24(25,26)27)13-20(21(19)29-28-15)16(2)33-14-23(17-6-4-3-5-7-17)8-10-30(11-9-23)22(31)32/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 461.48 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-methyl-5-(trifluoromethyl)-2H-indazol-7-yl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67403914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).