2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide

C38H36ClF3N2O3 — CID 10032634

IUPAC2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1ccco1
InChIInChI=1S/C38H36ClF3N2O3/c39-37-31(16-8-19-35(37)38(40,41)42)26-44(27-34(29-12-3-1-4-13-29)30-14-5-2-6-15-30)20-10-22-46-32-17-7-11-28(23-32)24-36(45)43-25-33-18-9-21-47-33/h1-9,11-19,21,23,34H,10,20,22,24-27H2,(H,43,45)
InChIKeyRBFMRFYPOLGLOE-UHFFFAOYSA-N
MW661.16 g/mol
LogP8.91
Rot. Bonds15

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 10032634) has the molecular formula C38H36ClF3N2O3 and a molecular weight of 661.16 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID10032634
Molecular FormulaC38H36ClF3N2O3
Molecular Weight661.16 g/mol
Exact Mass660.24
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1ccco1
InChIInChI=1S/C38H36ClF3N2O3/c39-37-31(16-8-19-35(37)38(40,41)42)26-44(27-34(29-12-3-1-4-13-29)30-14-5-2-6-15-30)20-10-22-46-32-17-7-11-28(23-32)24-36(45)43-25-33-18-9-21-47-33/h1-9,11-19,21,23,34H,10,20,22,24-27H2,(H,43,45)
InChIKeyRBFMRFYPOLGLOE-UHFFFAOYSA-N
XLogP8.91
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.16
LogP ≤ 58.91
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 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide (CID 10032634) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide is O=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1ccco1.
What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is RBFMRFYPOLGLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClF3N2O3/c39-37-31(16-8-19-35(37)38(40,41)42)26-44(27-34(29-12-3-1-4-13-29)30-14-5-2-6-15-30)20-10-22-46-32-17-7-11-28(23-32)24-36(45)43-25-33-18-9-21-47-33/h1-9,11-19,21,23,34H,10,20,22,24-27H2,(H,43,45).
What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide?
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 661.16 g/mol, XLogP of 8.91, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 10032634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).