3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile

C32H28ClF3N2O — CID 10239707

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H28ClF3N2O/c33-31-27(15-8-17-30(31)32(34,35)36)22-38(18-9-19-39-28-16-7-10-24(20-28)21-37)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,22-23H2
InChIKeyHEKWCHYMSHJKGY-UHFFFAOYSA-N
MW549.04 g/mol
LogP8.33
Rot. Bonds11

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

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile (PubChem CID 10239707) has the molecular formula C32H28ClF3N2O and a molecular weight of 549.04 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile
PubChem CID10239707
Molecular FormulaC32H28ClF3N2O
Molecular Weight549.04 g/mol
Exact Mass548.18
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H28ClF3N2O/c33-31-27(15-8-17-30(31)32(34,35)36)22-38(18-9-19-39-28-16-7-10-24(20-28)21-37)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,22-23H2
InChIKeyHEKWCHYMSHJKGY-UHFFFAOYSA-N
XLogP8.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.04
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol
CID 59701399
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde
CID 86598296
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118224526
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
CID 10196733
6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine
CID 69254388
3-[3-[amino(cyclopropyl)methyl]phenoxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;dihydrochloride
CID 87755527
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-ethylacetamide
CID 10372017
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]butanamide
CID 91084669
N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride
CID 69253764
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
CID 69251679
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride
CID 69253223
(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid
CID 69254334

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile (CID 10239707) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile is N#Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile?
The InChIKey is HEKWCHYMSHJKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N2O/c33-31-27(15-8-17-30(31)32(34,35)36)22-38(18-9-19-39-28-16-7-10-24(20-28)21-37)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,22-23H2.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile has a molecular weight of 549.04 g/mol, XLogP of 8.33, 11 rotatable bonds, 0 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]benzonitrile is sourced from PubChem (CID 10239707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).