N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide

C38H34ClF3N2O2 — CID 69414145

IUPACN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(NC(=O)c2ccccc2)c1)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C38H34ClF3N2O2/c1-37(30-17-7-3-8-18-30,31-19-9-4-10-20-31)44(27-29-16-11-23-34(35(29)39)38(40,41)42)24-13-25-46-33-22-12-21-32(26-33)43-36(45)28-14-5-2-6-15-28/h2-12,14-23,26H,13,24-25,27H2,1H3,(H,43,45)
InChIKeyQIPJNNPVWDESFI-UHFFFAOYSA-N
MW643.15 g/mol
LogP9.85
Rot. Bonds12

About N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide

N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide (PubChem CID 69414145) has the molecular formula C38H34ClF3N2O2 and a molecular weight of 643.15 g/mol. Its IUPAC name is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide
PubChem CID69414145
Molecular FormulaC38H34ClF3N2O2
Molecular Weight643.15 g/mol
Exact Mass642.23
IUPAC NameN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide
SMILESCC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(NC(=O)c2ccccc2)c1)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C38H34ClF3N2O2/c1-37(30-17-7-3-8-18-30,31-19-9-4-10-20-31)44(27-29-16-11-23-34(35(29)39)38(40,41)42)24-13-25-46-33-22-12-21-32(26-33)43-36(45)28-14-5-2-6-15-28/h2-12,14-23,26H,13,24-25,27H2,1H3,(H,43,45)
InChIKeyQIPJNNPVWDESFI-UHFFFAOYSA-N
XLogP9.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.15
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide?
The IUPAC name of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide (CID 69414145) is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide.
What is the SMILES notation for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide?
The canonical SMILES for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide is CC(c1ccccc1)(c1ccccc1)N(CCCOc1cccc(NC(=O)c2ccccc2)c1)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide?
The InChIKey is QIPJNNPVWDESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClF3N2O2/c1-37(30-17-7-3-8-18-30,31-19-9-4-10-20-31)44(27-29-16-11-23-34(35(29)39)38(40,41)42)24-13-25-46-33-22-12-21-32(26-33)43-36(45)28-14-5-2-6-15-28/h2-12,14-23,26H,13,24-25,27H2,1H3,(H,43,45).
What are the key properties of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide?
N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide has a molecular weight of 643.15 g/mol, XLogP of 9.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]benzamide is sourced from PubChem (CID 69414145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).