1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid

C37H38ClF3N2O3 — CID 10197068

IUPAC1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C37H38ClF3N2O3/c38-35-30(14-7-17-34(35)37(39,40)41)25-42(26-33(27-10-3-1-4-11-27)28-12-5-2-6-13-28)20-9-23-46-32-16-8-15-31(24-32)43-21-18-29(19-22-43)36(44)45/h1-8,10-17,24,29,33H,9,18-23,25-26H2,(H,44,45)
InChIKeyFVFGBNRDWYCJCZ-UHFFFAOYSA-N
MW651.17 g/mol
LogP8.76
Rot. Bonds13

About 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid

1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid (PubChem CID 10197068) has the molecular formula C37H38ClF3N2O3 and a molecular weight of 651.17 g/mol. Its IUPAC name is 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid
PubChem CID10197068
Molecular FormulaC37H38ClF3N2O3
Molecular Weight651.17 g/mol
Exact Mass650.25
IUPAC Name1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C37H38ClF3N2O3/c38-35-30(14-7-17-34(35)37(39,40)41)25-42(26-33(27-10-3-1-4-11-27)28-12-5-2-6-13-28)20-9-23-46-32-16-8-15-31(24-32)43-21-18-29(19-22-43)36(44)45/h1-8,10-17,24,29,33H,9,18-23,25-26H2,(H,44,45)
InChIKeyFVFGBNRDWYCJCZ-UHFFFAOYSA-N
XLogP8.76
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.17
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid (CID 10197068) is 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid?
The InChIKey is FVFGBNRDWYCJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClF3N2O3/c38-35-30(14-7-17-34(35)37(39,40)41)25-42(26-33(27-10-3-1-4-11-27)28-12-5-2-6-13-28)20-9-23-46-32-16-8-15-31(24-32)43-21-18-29(19-22-43)36(44)45/h1-8,10-17,24,29,33H,9,18-23,25-26H2,(H,44,45).
What are the key properties of 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid?
1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid has a molecular weight of 651.17 g/mol, XLogP of 8.76, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 10197068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).