3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline

C35H36ClF3N2O — CID 10196808

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc(NCC3CC3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C35H36ClF3N2O/c36-34-29(14-7-17-33(34)35(37,38)39)24-41(25-32(27-10-3-1-4-11-27)28-12-5-2-6-13-28)20-9-21-42-31-16-8-15-30(22-31)40-23-26-18-19-26/h1-8,10-17,22,26,32,40H,9,18-21,23-25H2
InChIKeyBPXGWOQSZUIJJV-UHFFFAOYSA-N
MW593.13 g/mol
LogP9.28
Rot. Bonds14

About 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline (PubChem CID 10196808) has the molecular formula C35H36ClF3N2O and a molecular weight of 593.13 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline
PubChem CID10196808
Molecular FormulaC35H36ClF3N2O
Molecular Weight593.13 g/mol
Exact Mass592.25
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc(NCC3CC3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C35H36ClF3N2O/c36-34-29(14-7-17-33(34)35(37,38)39)24-41(25-32(27-10-3-1-4-11-27)28-12-5-2-6-13-28)20-9-21-42-31-16-8-15-30(22-31)40-23-26-18-19-26/h1-8,10-17,22,26,32,40H,9,18-21,23-25H2
InChIKeyBPXGWOQSZUIJJV-UHFFFAOYSA-N
XLogP9.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline (CID 10196808) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline is FC(F)(F)c1cccc(CN(CCCOc2cccc(NCC3CC3)c2)CC(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline?
The InChIKey is BPXGWOQSZUIJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF3N2O/c36-34-29(14-7-17-33(34)35(37,38)39)24-41(25-32(27-10-3-1-4-11-27)28-12-5-2-6-13-28)20-9-21-42-31-16-8-15-30(22-31)40-23-26-18-19-26/h1-8,10-17,22,26,32,40H,9,18-21,23-25H2.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline has a molecular weight of 593.13 g/mol, XLogP of 9.28, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(cyclopropylmethyl)aniline is sourced from PubChem (CID 10196808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).