N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine

C38H40ClF3N4O — CID 152577459

IUPACN-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine
SMILESCn1ccnc1CNCCc1cccc(OC(C(Cl)CN(Cc2ccccc2)CC(c2ccccc2)c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C38H40ClF3N4O/c1-45-23-22-44-36(45)25-43-21-20-29-14-11-19-33(24-29)47-37(38(40,41)42)35(39)28-46(26-30-12-5-2-6-13-30)27-34(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-19,22-24,34-35,37,43H,20-21,25-28H2,1H3
InChIKeyYSTSDVDYMIRHDJ-UHFFFAOYSA-N
MW661.21 g/mol
LogP8.00
Rot. Bonds16

About N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine

N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine (PubChem CID 152577459) has the molecular formula C38H40ClF3N4O and a molecular weight of 661.21 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine
PubChem CID152577459
Molecular FormulaC38H40ClF3N4O
Molecular Weight661.21 g/mol
Exact Mass660.28
IUPAC NameN-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine
SMILESCn1ccnc1CNCCc1cccc(OC(C(Cl)CN(Cc2ccccc2)CC(c2ccccc2)c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C38H40ClF3N4O/c1-45-23-22-44-36(45)25-43-21-20-29-14-11-19-33(24-29)47-37(38(40,41)42)35(39)28-46(26-30-12-5-2-6-13-30)27-34(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-19,22-24,34-35,37,43H,20-21,25-28H2,1H3
InChIKeyYSTSDVDYMIRHDJ-UHFFFAOYSA-N
XLogP8.00
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 ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine?
The IUPAC name of N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine (CID 152577459) is N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine.
What is the SMILES notation for N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine?
The canonical SMILES for N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine is Cn1ccnc1CNCCc1cccc(OC(C(Cl)CN(Cc2ccccc2)CC(c2ccccc2)c2ccccc2)C(F)(F)F)c1.
What is the InChIKey of N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine?
The InChIKey is YSTSDVDYMIRHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF3N4O/c1-45-23-22-44-36(45)25-43-21-20-29-14-11-19-33(24-29)47-37(38(40,41)42)35(39)28-46(26-30-12-5-2-6-13-30)27-34(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-19,22-24,34-35,37,43H,20-21,25-28H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine?
N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine has a molecular weight of 661.21 g/mol, XLogP of 8.00, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(2,2-diphenylethyl)-4,4,4-trifluoro-3-[3-[2-[(1-methylimidazol-2-yl)methylamino]ethyl]phenoxy]butan-1-amine is sourced from PubChem (CID 152577459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).