N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C70H72ClF9N8O5 — CID 167670417

IUPACN-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(Cc1cccnc1)CC(C)(O)COc1ccc(C(F)(F)F)cc1.Cn1ccnc1C1c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1.Cn1cncc1C(=O)N(CCCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl
InChIInChI=1S/C25H27F3N2O2.C23H24F3N3O.C22H21ClF3N3O2/c1-19-6-3-4-8-21(19)16-30(15-20-7-5-13-29-14-20)17-24(2,31)18-32-23-11-9-22(10-12-23)25(26,27)28;1-28-15-12-27-22(28)21-20-6-3-2-5-17(20)11-14-29(21)13-4-16-30-19-9-7-18(8-10-19)23(24,25)26;1-28-15-27-13-20(28)21(30)29(14-16-5-2-3-6-19(16)23)11-4-12-31-18-9-7-17(8-10-18)22(24,25)26/h3-14,31H,15-18H2,1-2H3;2-3,5-10,12,15,21H,4,11,13-14,16H2,1H3;2-3,5-10,13,15H,4,11-12,14H2,1H3
InChIKeyUADHNHVMAXDSKX-UHFFFAOYSA-N
MW1311.83 g/mol
LogP15.30
Rot. Bonds23

About N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 167670417) has the molecular formula C70H72ClF9N8O5 and a molecular weight of 1311.83 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID167670417
Molecular FormulaC70H72ClF9N8O5
Molecular Weight1311.83 g/mol
Exact Mass1310.52
IUPAC NameN-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(Cc1cccnc1)CC(C)(O)COc1ccc(C(F)(F)F)cc1.Cn1ccnc1C1c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1.Cn1cncc1C(=O)N(CCCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl
InChIInChI=1S/C25H27F3N2O2.C23H24F3N3O.C22H21ClF3N3O2/c1-19-6-3-4-8-21(19)16-30(15-20-7-5-13-29-14-20)17-24(2,31)18-32-23-11-9-22(10-12-23)25(26,27)28;1-28-15-12-27-22(28)21-20-6-3-2-5-17(20)11-14-29(21)13-4-16-30-19-9-7-18(8-10-19)23(24,25)26;1-28-15-27-13-20(28)21(30)29(14-16-5-2-3-6-19(16)23)11-4-12-31-18-9-7-17(8-10-18)22(24,25)26/h3-14,31H,15-18H2,1-2H3;2-3,5-10,12,15,21H,4,11,13-14,16H2,1H3;2-3,5-10,13,15H,4,11-12,14H2,1H3
InChIKeyUADHNHVMAXDSKX-UHFFFAOYSA-N
XLogP15.30
TPSA123.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.83
LogP ≤ 515.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 167670417) is N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1ccccc1CN(Cc1cccnc1)CC(C)(O)COc1ccc(C(F)(F)F)cc1.Cn1ccnc1C1c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1.Cn1cncc1C(=O)N(CCCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is UADHNHVMAXDSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2.C23H24F3N3O.C22H21ClF3N3O2/c1-19-6-3-4-8-21(19)16-30(15-20-7-5-13-29-14-20)17-24(2,31)18-32-23-11-9-22(10-12-23)25(26,27)28;1-28-15-12-27-22(28)21-20-6-3-2-5-17(20)11-14-29(21)13-4-16-30-19-9-7-18(8-10-19)23(24,25)26;1-28-15-27-13-20(28)21(30)29(14-16-5-2-3-6-19(16)23)11-4-12-31-18-9-7-17(8-10-18)22(24,25)26/h3-14,31H,15-18H2,1-2H3;2-3,5-10,12,15,21H,4,11,13-14,16H2,1H3;2-3,5-10,13,15H,4,11-12,14H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 1311.83 g/mol, XLogP of 15.30, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-methyl-N-[3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;1-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline;2-methyl-1-[(2-methylphenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 167670417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).