N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine

C38H40ClF3N4O — CID 69251358

IUPACN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine
SMILESCn1ccnc1CNCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C38H40ClF3N4O/c1-45-23-21-44-36(45)26-43-20-19-29-11-8-17-33(25-29)47-24-10-22-46(27-32-16-9-18-35(37(32)39)38(40,41)42)28-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31/h2-9,11-18,21,23,25,34,43H,10,19-20,22,24,26-28H2,1H3
InChIKeyHRSMGUVOVNZQPP-UHFFFAOYSA-N
MW661.21 g/mol
LogP8.53
Rot. Bonds16

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine (PubChem CID 69251358) has the molecular formula C38H40ClF3N4O and a molecular weight of 661.21 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine
PubChem CID69251358
Molecular FormulaC38H40ClF3N4O
Molecular Weight661.21 g/mol
Exact Mass660.28
IUPAC NameN-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine
SMILESCn1ccnc1CNCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C38H40ClF3N4O/c1-45-23-21-44-36(45)26-43-20-19-29-11-8-17-33(25-29)47-24-10-22-46(27-32-16-9-18-35(37(32)39)38(40,41)42)28-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31/h2-9,11-18,21,23,25,34,43H,10,19-20,22,24,26-28H2,1H3
InChIKeyHRSMGUVOVNZQPP-UHFFFAOYSA-N
XLogP8.53
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.21
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine (CID 69251358) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]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-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine is Cn1ccnc1CNCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine?
The InChIKey is HRSMGUVOVNZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF3N4O/c1-45-23-21-44-36(45)26-43-20-19-29-11-8-17-33(25-29)47-24-10-22-46(27-32-16-9-18-35(37(32)39)38(40,41)42)28-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31/h2-9,11-18,21,23,25,34,43H,10,19-20,22,24,26-28H2,1H3.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine has a molecular weight of 661.21 g/mol, XLogP of 8.53, 16 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylimidazol-2-yl)methylamino]ethyl]phenoxy]propan-1-amine is sourced from PubChem (CID 69251358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).