oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine

C31H39F3N2O9 — CID 157050111

IUPACoxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1cccc(C2(OCCN3CCCCC3)CCN(CCc3ccccc3)CC2)c1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C27H35F3N2O.2C2H2O4/c28-27(29,30)25-11-7-10-24(22-25)26(33-21-20-31-15-5-2-6-16-31)13-18-32(19-14-26)17-12-23-8-3-1-4-9-23;2*3-1(4)2(5)6/h1,3-4,7-11,22H,2,5-6,12-21H2;2*(H,3,4)(H,5,6)
InChIKeyAACGDXGJAMPTIF-UHFFFAOYSA-N
MW640.65 g/mol
LogP4.05
Rot. Bonds8

About oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine

oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine (PubChem CID 157050111) has the molecular formula C31H39F3N2O9 and a molecular weight of 640.65 g/mol. Its IUPAC name is oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Nameoxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine
PubChem CID157050111
Molecular FormulaC31H39F3N2O9
Molecular Weight640.65 g/mol
Exact Mass640.26
IUPAC Nameoxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1cccc(C2(OCCN3CCCCC3)CCN(CCc3ccccc3)CC2)c1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C27H35F3N2O.2C2H2O4/c28-27(29,30)25-11-7-10-24(22-25)26(33-21-20-31-15-5-2-6-16-31)13-18-32(19-14-26)17-12-23-8-3-1-4-9-23;2*3-1(4)2(5)6/h1,3-4,7-11,22H,2,5-6,12-21H2;2*(H,3,4)(H,5,6)
InChIKeyAACGDXGJAMPTIF-UHFFFAOYSA-N
XLogP4.05
TPSA164.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.65
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
N-cyclopropyl-N-[1-(2-phenylethyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 4689561
[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl-methylcarbamic acid
CID 67542716
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
3-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enoic acid
CID 66772776
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]benzamide
CID 45210227
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
N-[2-(2-piperidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 134110162
[1-[1-benzyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
CID 69218791
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine (CID 157050111) is oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine is FC(F)(F)c1cccc(C2(OCCN3CCCCC3)CCN(CCc3ccccc3)CC2)c1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is AACGDXGJAMPTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O.2C2H2O4/c28-27(29,30)25-11-7-10-24(22-25)26(33-21-20-31-15-5-2-6-16-31)13-18-32(19-14-26)17-12-23-8-3-1-4-9-23;2*3-1(4)2(5)6/h1,3-4,7-11,22H,2,5-6,12-21H2;2*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine?
oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 640.65 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 157050111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).