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

C40H39ClF3N3O2 — CID 10101399

IUPAC2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESO=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCCc1ccccn1
InChIInChI=1S/C40H39ClF3N3O2/c41-39-33(17-10-20-37(39)40(42,43)44)28-47(29-36(31-13-3-1-4-14-31)32-15-5-2-6-16-32)24-11-25-49-35-19-9-12-30(26-35)27-38(48)46-23-21-34-18-7-8-22-45-34/h1-10,12-20,22,26,36H,11,21,23-25,27-29H2,(H,46,48)
InChIKeyYBSOHRFWROHJGO-UHFFFAOYSA-N
MW686.22 g/mol
LogP8.76
Rot. Bonds16

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 10101399) has the molecular formula C40H39ClF3N3O2 and a molecular weight of 686.22 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID10101399
Molecular FormulaC40H39ClF3N3O2
Molecular Weight686.22 g/mol
Exact Mass685.27
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide
SMILESO=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCCc1ccccn1
InChIInChI=1S/C40H39ClF3N3O2/c41-39-33(17-10-20-37(39)40(42,43)44)28-47(29-36(31-13-3-1-4-14-31)32-15-5-2-6-16-32)24-11-25-49-35-19-9-12-30(26-35)27-38(48)46-23-21-34-18-7-8-22-45-34/h1-10,12-20,22,26,36H,11,21,23-25,27-29H2,(H,46,48)
InChIKeyYBSOHRFWROHJGO-UHFFFAOYSA-N
XLogP8.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.22
LogP ≤ 58.76
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-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide (CID 10101399) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide is O=C(Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)NCCc1ccccn1.
What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is YBSOHRFWROHJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClF3N3O2/c41-39-33(17-10-20-37(39)40(42,43)44)28-47(29-36(31-13-3-1-4-14-31)32-15-5-2-6-16-32)24-11-25-49-35-19-9-12-30(26-35)27-38(48)46-23-21-34-18-7-8-22-45-34/h1-10,12-20,22,26,36H,11,21,23-25,27-29H2,(H,46,48).
What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide?
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 686.22 g/mol, XLogP of 8.76, 16 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-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 10101399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).