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

C32H31ClF3NO2 — CID 59701399

IUPAC[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol
SMILESOCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H31ClF3NO2/c33-31-27(15-8-17-30(31)32(34,35)36)21-37(18-9-19-39-28-16-7-10-24(20-28)23-38)22-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29,38H,9,18-19,21-23H2
InChIKeyUPURPZPDCBCILK-UHFFFAOYSA-N
MW554.05 g/mol
LogP7.95
Rot. Bonds12

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

[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol (PubChem CID 59701399) has the molecular formula C32H31ClF3NO2 and a molecular weight of 554.05 g/mol. Its IUPAC name is [3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol.

Molecular Properties

Compound Name[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol
PubChem CID59701399
Molecular FormulaC32H31ClF3NO2
Molecular Weight554.05 g/mol
Exact Mass553.20
IUPAC Name[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol
SMILESOCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H31ClF3NO2/c33-31-27(15-8-17-30(31)32(34,35)36)21-37(18-9-19-39-28-16-7-10-24(20-28)23-38)22-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29,38H,9,18-19,21-23H2
InChIKeyUPURPZPDCBCILK-UHFFFAOYSA-N
XLogP7.95
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 57.95
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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Related Compounds

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetaldehyde
CID 86598296
6-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]hexan-1-amine
CID 69254388
(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid
CID 69254334
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
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-ethylacetamide
CID 10372017
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]benzonitrile
CID 10239707
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]ethanol
CID 69253878
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
CID 10196733
5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid
CID 126668258
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(1-methoxypropan-2-yl)acetamide
CID 10009845
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
CID 69251679
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N'-diazenylethanimidamide
CID 162599006

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol?
The IUPAC name of [3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol (CID 59701399) is [3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol.
What is the SMILES notation for [3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol?
The canonical SMILES for [3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol is OCc1cccc(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]phenyl]methanol?
The InChIKey is UPURPZPDCBCILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3NO2/c33-31-27(15-8-17-30(31)32(34,35)36)21-37(18-9-19-39-28-16-7-10-24(20-28)23-38)22-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29,38H,9,18-19,21-23H2.
What are the key properties of [3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol?
[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]methanol has a molecular weight of 554.05 g/mol, XLogP of 7.95, 12 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]phenyl]methanol is sourced from PubChem (CID 59701399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).