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

C39H37ClF3N3O2 — CID 10055577

IUPAC2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1cccnc1
InChIInChI=1S/C39H37ClF3N3O2/c40-38-33(17-8-19-36(38)39(41,42)43)27-46(28-35(31-13-3-1-4-14-31)32-15-5-2-6-16-32)21-10-22-48-34-18-7-11-29(23-34)24-37(47)45-26-30-12-9-20-44-25-30/h1-9,11-20,23,25,35H,10,21-22,24,26-28H2,(H,45,47)
InChIKeyQERBGEQZQLBSQZ-UHFFFAOYSA-N
MW672.19 g/mol
LogP8.72
Rot. Bonds15

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 10055577) has the molecular formula C39H37ClF3N3O2 and a molecular weight of 672.19 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID10055577
Molecular FormulaC39H37ClF3N3O2
Molecular Weight672.19 g/mol
Exact Mass671.25
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1cccnc1
InChIInChI=1S/C39H37ClF3N3O2/c40-38-33(17-8-19-36(38)39(41,42)43)27-46(28-35(31-13-3-1-4-14-31)32-15-5-2-6-16-32)21-10-22-48-34-18-7-11-29(23-34)24-37(47)45-26-30-12-9-20-44-25-30/h1-9,11-20,23,25,35H,10,21-22,24,26-28H2,(H,45,47)
InChIKeyQERBGEQZQLBSQZ-UHFFFAOYSA-N
XLogP8.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.19
LogP ≤ 58.72
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-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 10055577) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCc1cccnc1.
What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QERBGEQZQLBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF3N3O2/c40-38-33(17-8-19-36(38)39(41,42)43)27-46(28-35(31-13-3-1-4-14-31)32-15-5-2-6-16-32)21-10-22-48-34-18-7-11-29(23-34)24-37(47)45-26-30-12-9-20-44-25-30/h1-9,11-20,23,25,35H,10,21-22,24,26-28H2,(H,45,47).
What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 672.19 g/mol, XLogP of 8.72, 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-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 10055577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).