tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate

C36H38ClF3N2O3 — CID 10175511

IUPACtert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H38ClF3N2O3/c1-35(2,3)45-34(43)41-29-18-11-19-30(23-29)44-22-12-21-42(24-28-17-10-20-32(33(28)37)36(38,39)40)25-31(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-11,13-20,23,31H,12,21-22,24-25H2,1-3H3,(H,41,43)
InChIKeyGKYHWDKULWHIJL-UHFFFAOYSA-N
MW639.16 g/mol
LogP9.81
Rot. Bonds12

About tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate

tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate (PubChem CID 10175511) has the molecular formula C36H38ClF3N2O3 and a molecular weight of 639.16 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate
PubChem CID10175511
Molecular FormulaC36H38ClF3N2O3
Molecular Weight639.16 g/mol
Exact Mass638.25
IUPAC Nametert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H38ClF3N2O3/c1-35(2,3)45-34(43)41-29-18-11-19-30(23-29)44-22-12-21-42(24-28-17-10-20-32(33(28)37)36(38,39)40)25-31(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-11,13-20,23,31H,12,21-22,24-25H2,1-3H3,(H,41,43)
InChIKeyGKYHWDKULWHIJL-UHFFFAOYSA-N
XLogP9.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.16
LogP ≤ 59.81
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 tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate (CID 10175511) is tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate?
The InChIKey is GKYHWDKULWHIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF3N2O3/c1-35(2,3)45-34(43)41-29-18-11-19-30(23-29)44-22-12-21-42(24-28-17-10-20-32(33(28)37)36(38,39)40)25-31(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-11,13-20,23,31H,12,21-22,24-25H2,1-3H3,(H,41,43).
What are the key properties of tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate?
tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate has a molecular weight of 639.16 g/mol, XLogP of 9.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]carbamate is sourced from PubChem (CID 10175511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).