1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C91H92Cl2F13N11O8 — CID 167658503

IUPAC1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(C)c1cncn1C.Cn1cncc1C(=O)N(CC(=O)COc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.Cn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.[2H]C(C)(c1cccnc1)N(Cc1ccccc1Cl)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24ClF3N2O2.C24H28F3N3O2.C22H19ClF3N3O3.C21H21F4N3O/c1-17(18-6-4-12-29-13-18)30(14-19-5-2-3-7-23(19)25)15-21(31)16-32-22-10-8-20(9-11-22)24(26,27)28;1-17-6-4-5-7-19(17)13-30(18(2)23-12-28-16-29(23)3)14-21(31)15-32-22-10-8-20(9-11-22)24(25,26)27;1-28-14-27-10-20(28)21(31)29(11-15-4-2-3-5-19(15)23)12-17(30)13-32-18-8-6-16(7-9-18)22(24,25)26;1-27-15-26-12-18(27)14-28(13-16-4-2-3-5-20(16)22)10-11-29-19-8-6-17(7-9-19)21(23,24)25/h2-13,17,21,31H,14-16H2,1H3;4-12,16,18,21,31H,13-15H2,1-3H3;2-10,14H,11-13H2,1H3;2-9,12,15H,10-11,13-14H2,1H3/i17D;;;
InChIKeyRPSHHQUOGQMEFI-OAKPXEMXSA-N
MW1786.69 g/mol
LogP19.55
Rot. Bonds34

About 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 167658503) has the molecular formula C91H92Cl2F13N11O8 and a molecular weight of 1786.69 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID167658503
Molecular FormulaC91H92Cl2F13N11O8
Molecular Weight1786.69 g/mol
Exact Mass1784.64
IUPAC Name1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(C)c1cncn1C.Cn1cncc1C(=O)N(CC(=O)COc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.Cn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.[2H]C(C)(c1cccnc1)N(Cc1ccccc1Cl)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24ClF3N2O2.C24H28F3N3O2.C22H19ClF3N3O3.C21H21F4N3O/c1-17(18-6-4-12-29-13-18)30(14-19-5-2-3-7-23(19)25)15-21(31)16-32-22-10-8-20(9-11-22)24(26,27)28;1-17-6-4-5-7-19(17)13-30(18(2)23-12-28-16-29(23)3)14-21(31)15-32-22-10-8-20(9-11-22)24(25,26)27;1-28-14-27-10-20(28)21(31)29(11-15-4-2-3-5-19(15)23)12-17(30)13-32-18-8-6-16(7-9-18)22(24,25)26;1-27-15-26-12-18(27)14-28(13-16-4-2-3-5-20(16)22)10-11-29-19-8-6-17(7-9-19)21(23,24)25/h2-13,17,21,31H,14-16H2,1H3;4-12,16,18,21,31H,13-15H2,1-3H3;2-10,14H,11-13H2,1H3;2-9,12,15H,10-11,13-14H2,1H3/i17D;;;
InChIKeyRPSHHQUOGQMEFI-OAKPXEMXSA-N
XLogP19.55
TPSA190.83 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms125
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.69
LogP ≤ 519.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 167658503) is 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is Cc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(C)c1cncn1C.Cn1cncc1C(=O)N(CC(=O)COc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.Cn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.[2H]C(C)(c1cccnc1)N(Cc1ccccc1Cl)CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is RPSHHQUOGQMEFI-OAKPXEMXSA-N. The full InChI is InChI=1S/C24H24ClF3N2O2.C24H28F3N3O2.C22H19ClF3N3O3.C21H21F4N3O/c1-17(18-6-4-12-29-13-18)30(14-19-5-2-3-7-23(19)25)15-21(31)16-32-22-10-8-20(9-11-22)24(26,27)28;1-17-6-4-5-7-19(17)13-30(18(2)23-12-28-16-29(23)3)14-21(31)15-32-22-10-8-20(9-11-22)24(25,26)27;1-28-14-27-10-20(28)21(31)29(11-15-4-2-3-5-19(15)23)12-17(30)13-32-18-8-6-16(7-9-18)22(24,25)26;1-27-15-26-12-18(27)14-28(13-16-4-2-3-5-20(16)22)10-11-29-19-8-6-17(7-9-19)21(23,24)25/h2-13,17,21,31H,14-16H2,1H3;4-12,16,18,21,31H,13-15H2,1-3H3;2-10,14H,11-13H2,1H3;2-9,12,15H,10-11,13-14H2,1H3/i17D;;;.
What are the key properties of 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 1786.69 g/mol, XLogP of 19.55, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 167658503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).