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

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride (PubChem CID 69251360) has the molecular formula C38H41Cl2F3N4O and a molecular weight of 697.67 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name	N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride
PubChem CID	69251360
Molecular Formula	C38H41Cl2F3N4O
Molecular Weight	697.67 g/mol
Exact Mass	696.26
IUPAC Name	N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride
SMILES	CC(NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)c1ncc[nH]1.Cl
InChI	InChI=1S/C38H40ClF3N4O.ClH/c1-28(37-44-21-22-45-37)43-20-19-29-11-8-17-33(25-29)47-24-10-23-46(26-32-16-9-18-35(36(32)39)38(40,41)42)27-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31;/h2-9,11-18,21-22,25,28,34,43H,10,19-20,23-24,26-27H2,1H3,(H,44,45);1H
InChIKey	OVAUBPVKYMIFDN-UHFFFAOYSA-N
XLogP	9.50
TPSA	53.18 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	16
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.67
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride (CID 69251360) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride is CC(NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)c1ncc[nH]1.Cl.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride?

The InChIKey is OVAUBPVKYMIFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF3N4O.ClH/c1-28(37-44-21-22-45-37)43-20-19-29-11-8-17-33(25-29)47-24-10-23-46(26-32-16-9-18-35(36(32)39)38(40,41)42)27-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31;/h2-9,11-18,21-22,25,28,34,43H,10,19-20,23-24,26-27H2,1H3,(H,44,45);1H.

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride has a molecular weight of 697.67 g/mol, XLogP of 9.50, 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-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 69251360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).