2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone

C39H39ClF3N3O3 — CID 11411373

IUPAC2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21)N1CCOCC1
InChIInChI=1S/C39H39ClF3N3O3/c40-38-31(14-7-15-34(38)39(41,42)43)26-44(27-33(29-10-3-1-4-11-29)30-12-5-2-6-13-30)19-9-23-49-36-17-8-16-35-32(36)18-20-46(35)28-37(47)45-21-24-48-25-22-45/h1-8,10-18,20,33H,9,19,21-28H2
InChIKeyGXCSWCQJCRJHJB-UHFFFAOYSA-N
MW690.21 g/mol
LogP8.28
Rot. Bonds13

About 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone

2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 11411373) has the molecular formula C39H39ClF3N3O3 and a molecular weight of 690.21 g/mol. Its IUPAC name is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone
PubChem CID11411373
Molecular FormulaC39H39ClF3N3O3
Molecular Weight690.21 g/mol
Exact Mass689.26
IUPAC Name2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21)N1CCOCC1
InChIInChI=1S/C39H39ClF3N3O3/c40-38-31(14-7-15-34(38)39(41,42)43)26-44(27-33(29-10-3-1-4-11-29)30-12-5-2-6-13-30)19-9-23-49-36-17-8-16-35-32(36)18-20-46(35)28-37(47)45-21-24-48-25-22-45/h1-8,10-18,20,33H,9,19,21-28H2
InChIKeyGXCSWCQJCRJHJB-UHFFFAOYSA-N
XLogP8.28
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.21
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone (CID 11411373) is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone is O=C(Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21)N1CCOCC1.
What is the InChIKey of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is GXCSWCQJCRJHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF3N3O3/c40-38-31(14-7-15-34(38)39(41,42)43)26-44(27-33(29-10-3-1-4-11-29)30-12-5-2-6-13-30)19-9-23-49-36-17-8-16-35-32(36)18-20-46(35)28-37(47)45-21-24-48-25-22-45/h1-8,10-18,20,33H,9,19,21-28H2.
What are the key properties of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone?
2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 690.21 g/mol, XLogP of 8.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 11411373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).