N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine

C37H38ClF3N4O — CID 59701466

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc(CCNCc3ncc[nH]3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C37H38ClF3N4O/c38-36-31(15-8-17-34(36)37(39,40)41)26-45(27-33(29-11-3-1-4-12-29)30-13-5-2-6-14-30)22-9-23-46-32-16-7-10-28(24-32)18-19-42-25-35-43-20-21-44-35/h1-8,10-17,20-21,24,33,42H,9,18-19,22-23,25-27H2,(H,43,44)
InChIKeyJNJDBSJTXQLALZ-UHFFFAOYSA-N
MW647.19 g/mol
LogP8.52
Rot. Bonds16

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine (PubChem CID 59701466) has the molecular formula C37H38ClF3N4O and a molecular weight of 647.19 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine
PubChem CID59701466
Molecular FormulaC37H38ClF3N4O
Molecular Weight647.19 g/mol
Exact Mass646.27
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine
SMILESFC(F)(F)c1cccc(CN(CCCOc2cccc(CCNCc3ncc[nH]3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C37H38ClF3N4O/c38-36-31(15-8-17-34(36)37(39,40)41)26-45(27-33(29-11-3-1-4-12-29)30-13-5-2-6-14-30)22-9-23-46-32-16-7-10-28(24-32)18-19-42-25-35-43-20-21-44-35/h1-8,10-17,20-21,24,33,42H,9,18-19,22-23,25-27H2,(H,43,44)
InChIKeyJNJDBSJTXQLALZ-UHFFFAOYSA-N
XLogP8.52
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 58.52
H-Bond Donors ≤ 52
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 N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine (CID 59701466) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine is FC(F)(F)c1cccc(CN(CCCOc2cccc(CCNCc3ncc[nH]3)c2)CC(c2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine?
The InChIKey is JNJDBSJTXQLALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClF3N4O/c38-36-31(15-8-17-34(36)37(39,40)41)26-45(27-33(29-11-3-1-4-12-29)30-13-5-2-6-14-30)22-9-23-46-32-16-7-10-28(24-32)18-19-42-25-35-43-20-21-44-35/h1-8,10-17,20-21,24,33,42H,9,18-19,22-23,25-27H2,(H,43,44).
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine has a molecular weight of 647.19 g/mol, XLogP of 8.52, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenoxy]propan-1-amine is sourced from PubChem (CID 59701466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).