3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid

C38H45F3N2O4 — CID 56984721

IUPAC3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(C)NC(C)C(CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C38H45F3N2O4/c1-4-36(33(44)45)26(2)42-27(3)37(34(46)47,32(36)30-18-11-12-19-31(30)38(39,40)41)20-13-23-43-24-21-35(22-25-43,28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-12,14-19,26-27,32,42H,4,13,20-25H2,1-3H3,(H,44,45)(H,46,47)
InChIKeyZQRHSJDMJJWQQB-UHFFFAOYSA-N
MW650.78 g/mol
LogP7.58
Rot. Bonds10

About 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid

3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid (PubChem CID 56984721) has the molecular formula C38H45F3N2O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
PubChem CID56984721
Molecular FormulaC38H45F3N2O4
Molecular Weight650.78 g/mol
Exact Mass650.33
IUPAC Name3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
SMILESCCC1(C(=O)O)C(C)NC(C)C(CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C38H45F3N2O4/c1-4-36(33(44)45)26(2)42-27(3)37(34(46)47,32(36)30-18-11-12-19-31(30)38(39,40)41)20-13-23-43-24-21-35(22-25-43,28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-12,14-19,26-27,32,42H,4,13,20-25H2,1-3H3,(H,44,45)(H,46,47)
InChIKeyZQRHSJDMJJWQQB-UHFFFAOYSA-N
XLogP7.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 19017600
2-amino-4-(3-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3,6-dimethylpiperidine-3,5-dicarboxylic acid
CID 57232973
(6R)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-5-hexyl-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823965
(6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
CID 67823798
(6S)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-(2-methoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823869
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(2-chlorophenyl)-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
CID 57229301
4-(2-chlorophenyl)-3-[2-(4,4-diphenylpiperidin-1-yl)ethyl]-5-methoxycarbonyl-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 67931760
3-(4,4-diphenylpiperidin-1-yl)propan-1-amine;propan-1-amine
CID 19079346
2-amino-5-[2-[4-(4-chlorophenyl)-4-phenylpiperidin-1-yl]ethyl]-3,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57319632
1-hexyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
CID 67764311
1-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 146145502
4-methyl-1-[3-[2-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 121418449

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The IUPAC name of 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid (CID 56984721) is 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The canonical SMILES for 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid is CCC1(C(=O)O)C(C)NC(C)C(CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)(C(=O)O)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
The InChIKey is ZQRHSJDMJJWQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N2O4/c1-4-36(33(44)45)26(2)42-27(3)37(34(46)47,32(36)30-18-11-12-19-31(30)38(39,40)41)20-13-23-43-24-21-35(22-25-43,28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-12,14-19,26-27,32,42H,4,13,20-25H2,1-3H3,(H,44,45)(H,46,47).
What are the key properties of 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?
3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid has a molecular weight of 650.78 g/mol, XLogP of 7.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-5-ethyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 56984721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).