1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C88H90Cl2F12N10O8S2 — CID 167684724

About 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 167684724) has the molecular formula C88H90Cl2F12N10O8S2 and a molecular weight of 1778.77 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
• PubChem CID: 167684724
• Molecular Formula: C88H90Cl2F12N10O8S2
• Molecular Weight: 1778.77 g/mol
• Exact Mass: 1776.56
• IUPAC Name: 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
• SMILES: Cc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)c1cn[nH]c1C.Cc1ccccc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1cncs1.Cn1ccnc1CN(Cc1ccccc1Cl)CC(O)COc1ccc(C(F)(F)F)cc1.OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1cncs1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H24F3N3O3.C22H23ClF3N3O2.C22H23F3N2OS.C21H20ClF3N2O2S/c1-15-5-3-4-6-17(15)12-29(22(31)21-11-27-28-16(21)2)13-19(30)14-32-20-9-7-18(8-10-20)23(24,25)26;1-28-11-10-27-21(28)14-29(12-16-4-2-3-5-20(16)23)13-18(30)15-31-19-8-6-17(7-9-19)22(24,25)26;1-17-5-2-3-6-18(17)14-27(15-21-13-26-16-29-21)11-4-12-28-20-9-7-19(8-10-20)22(23,24)25;22-20-4-2-1-3-15(20)10-27(12-19-9-26-14-30-19)11-17(28)13-29-18-7-5-16(6-8-18)21(23,24)25/h3-11,19,30H,12-14H2,1-2H3,(H,27,28);2-11,18,30H,12-15H2,1H3;2-3,5-10,13,16H,4,11-12,14-15H2,1H3;1-9,14,17,28H,10-13H2
• InChIKey: WAYPUPWUEDKYBW-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 199.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.77
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?

The IUPAC name of 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 167684724) is 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?

The canonical SMILES for 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is Cc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)c1cn[nH]c1C.Cc1ccccc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1cncs1.Cn1ccnc1CN(Cc1ccccc1Cl)CC(O)COc1ccc(C(F)(F)F)cc1.OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1cncs1)Cc1ccccc1Cl.

What is the InChIKey of 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?

The InChIKey is WAYPUPWUEDKYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3.C22H23ClF3N3O2.C22H23F3N2OS.C21H20ClF3N2O2S/c1-15-5-3-4-6-17(15)12-29(22(31)21-11-27-28-16(21)2)13-19(30)14-32-20-9-7-18(8-10-20)23(24,25)26;1-28-11-10-27-21(28)14-29(12-16-4-2-3-5-20(16)23)13-18(30)15-31-19-8-6-17(7-9-19)22(24,25)26;1-17-5-2-3-6-18(17)14-27(15-21-13-26-16-29-21)11-4-12-28-20-9-7-19(8-10-20)22(23,24)25;22-20-4-2-1-3-15(20)10-27(12-19-9-26-14-30-19)11-17(28)13-29-18-7-5-16(6-8-18)21(23,24)25/h3-11,19,30H,12-14H2,1-2H3,(H,27,28);2-11,18,30H,12-15H2,1H3;2-3,5-10,13,16H,4,11-12,14-15H2,1H3;1-9,14,17,28H,10-13H2.

What are the key properties of 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?

1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 1778.77 g/mol, XLogP of 19.86, 35 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-5-methyl-N-[(2-methylphenyl)methyl]-1H-pyrazole-4-carboxamide;N-[(2-methylphenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 167684724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).