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

C39H37ClF3N3O2 — CID 91000837

IUPAC2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(COc1cccc(CC(=O)NCc2cccnc2)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37ClF3N3O2/c1-28(27-48-34-18-8-11-29(21-34)22-37(47)45-24-30-12-10-20-44-23-30)46(25-33-17-9-19-36(38(33)40)39(41,42)43)26-35(31-13-4-2-5-14-31)32-15-6-3-7-16-32/h2-21,23,28,35H,22,24-27H2,1H3,(H,45,47)
InChIKeyMHIGQXILTHQLPL-UHFFFAOYSA-N
MW672.19 g/mol
LogP8.71
Rot. Bonds14

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

2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 91000837) has the molecular formula C39H37ClF3N3O2 and a molecular weight of 672.19 g/mol. Its IUPAC name is 2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID91000837
Molecular FormulaC39H37ClF3N3O2
Molecular Weight672.19 g/mol
Exact Mass671.25
IUPAC Name2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(COc1cccc(CC(=O)NCc2cccnc2)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H37ClF3N3O2/c1-28(27-48-34-18-8-11-29(21-34)22-37(47)45-24-30-12-10-20-44-23-30)46(25-33-17-9-19-36(38(33)40)39(41,42)43)26-35(31-13-4-2-5-14-31)32-15-6-3-7-16-32/h2-21,23,28,35H,22,24-27H2,1H3,(H,45,47)
InChIKeyMHIGQXILTHQLPL-UHFFFAOYSA-N
XLogP8.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.19
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 91000837) is 2-[3-[2-[[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-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide is CC(COc1cccc(CC(=O)NCc2cccnc2)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is MHIGQXILTHQLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF3N3O2/c1-28(27-48-34-18-8-11-29(21-34)22-37(47)45-24-30-12-10-20-44-23-30)46(25-33-17-9-19-36(38(33)40)39(41,42)43)26-35(31-13-4-2-5-14-31)32-15-6-3-7-16-32/h2-21,23,28,35H,22,24-27H2,1H3,(H,45,47).
What are the key properties of 2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[3-[2-[[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 8.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 91000837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).