N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C45H49ClF6N6O2 — CID 167536083

IUPACN-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCc1ccccc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.Cn1ccnc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl
InChIInChI=1S/C23H26F3N3O.C22H23ClF3N3O/c1-18-6-3-4-7-19(18)16-29(17-22-27-12-14-28(22)2)13-5-15-30-21-10-8-20(9-11-21)23(24,25)26;1-28-13-11-27-21(28)16-29(15-17-5-2-3-6-20(17)23)12-4-14-30-19-9-7-18(8-10-19)22(24,25)26/h3-4,6-12,14H,5,13,15-17H2,1-2H3;2-3,5-11,13H,4,12,14-16H2,1H3
InChIKeyAOUNHQQVGUWMGB-UHFFFAOYSA-N
MW855.37 g/mol
LogP10.78
Rot. Bonds18

About N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 167536083) has the molecular formula C45H49ClF6N6O2 and a molecular weight of 855.37 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID167536083
Molecular FormulaC45H49ClF6N6O2
Molecular Weight855.37 g/mol
Exact Mass854.35
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCc1ccccc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.Cn1ccnc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl
InChIInChI=1S/C23H26F3N3O.C22H23ClF3N3O/c1-18-6-3-4-7-19(18)16-29(17-22-27-12-14-28(22)2)13-5-15-30-21-10-8-20(9-11-21)23(24,25)26;1-28-13-11-27-21(28)16-29(15-17-5-2-3-6-20(17)23)12-4-14-30-19-9-7-18(8-10-19)22(24,25)26/h3-4,6-12,14H,5,13,15-17H2,1-2H3;2-3,5-11,13H,4,12,14-16H2,1H3
InChIKeyAOUNHQQVGUWMGB-UHFFFAOYSA-N
XLogP10.78
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.37
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 167536083) is N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is Cc1ccccc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.Cn1ccnc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is AOUNHQQVGUWMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O.C22H23ClF3N3O/c1-18-6-3-4-7-19(18)16-29(17-22-27-12-14-28(22)2)13-5-15-30-21-10-8-20(9-11-21)23(24,25)26;1-28-13-11-27-21(28)16-29(15-17-5-2-3-6-20(17)23)12-4-14-30-19-9-7-18(8-10-19)22(24,25)26/h3-4,6-12,14H,5,13,15-17H2,1-2H3;2-3,5-11,13H,4,12,14-16H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 855.37 g/mol, XLogP of 10.78, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 167536083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).