1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline

C115H117Cl2F12N11O6S — CID 167661294

IUPAC1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccccc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.FC(F)(F)c1ccc(OCCCN(Cc2cncs2)Cc2ccccc2Cl)cc1.FC(F)(F)c1ccc(OCCCN2CCc3ccccc3C2c2cccnc2)cc1.[2H]C([2H])(c1cccnc1)N(Cc1ccccc1Cl)CC(O)COc1ccc(C)cc1.[2H]C1(c2cccnc2)c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C24H23F3N2O.C23H25ClN2O2.C23H26F3N3O.C21H20ClF3N2OS/c2*25-24(26,27)20-8-10-21(11-9-20)30-16-4-14-29-15-12-18-5-1-2-7-22(18)23(29)19-6-3-13-28-17-19;1-18-8-10-22(11-9-18)28-17-21(27)16-26(14-19-5-4-12-25-13-19)15-20-6-2-3-7-23(20)24;1-18-6-3-4-7-19(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;22-20-5-2-1-4-16(20)13-27(14-19-12-26-15-29-19)10-3-11-28-18-8-6-17(7-9-18)21(23,24)25/h2*1-3,5-11,13,17,23H,4,12,14-16H2;2-13,21,27H,14-17H2,1H3;3-4,6-12,14H,5,13,15-17H2,1-2H3;1-2,4-9,12,15H,3,10-11,13-14H2/i23D;;14D2;;
InChIKeyRZNFJFQBYIRNOF-SODRQOEHSA-N
MW2083.24 g/mol
LogP27.02
Rot. Bonds39

About 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline

1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 167661294) has the molecular formula C115H117Cl2F12N11O6S and a molecular weight of 2083.24 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID167661294
Molecular FormulaC115H117Cl2F12N11O6S
Molecular Weight2083.24 g/mol
Exact Mass2080.83
IUPAC Name1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccccc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.FC(F)(F)c1ccc(OCCCN(Cc2cncs2)Cc2ccccc2Cl)cc1.FC(F)(F)c1ccc(OCCCN2CCc3ccccc3C2c2cccnc2)cc1.[2H]C([2H])(c1cccnc1)N(Cc1ccccc1Cl)CC(O)COc1ccc(C)cc1.[2H]C1(c2cccnc2)c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C24H23F3N2O.C23H25ClN2O2.C23H26F3N3O.C21H20ClF3N2OS/c2*25-24(26,27)20-8-10-21(11-9-20)30-16-4-14-29-15-12-18-5-1-2-7-22(18)23(29)19-6-3-13-28-17-19;1-18-8-10-22(11-9-18)28-17-21(27)16-26(14-19-5-4-12-25-13-19)15-20-6-2-3-7-23(20)24;1-18-6-3-4-7-19(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;22-20-5-2-1-4-16(20)13-27(14-19-12-26-15-29-19)10-3-11-28-18-8-6-17(7-9-18)21(23,24)25/h2*1-3,5-11,13,17,23H,4,12,14-16H2;2-13,21,27H,14-17H2,1H3;3-4,6-12,14H,5,13,15-17H2,1-2H3;1-2,4-9,12,15H,3,10-11,13-14H2/i23D;;14D2;;
InChIKeyRZNFJFQBYIRNOF-SODRQOEHSA-N
XLogP27.02
TPSA151.96 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002083.24
LogP ≤ 527.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline (CID 167661294) is 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is Cc1ccccc1CN(CCCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.FC(F)(F)c1ccc(OCCCN(Cc2cncs2)Cc2ccccc2Cl)cc1.FC(F)(F)c1ccc(OCCCN2CCc3ccccc3C2c2cccnc2)cc1.[2H]C([2H])(c1cccnc1)N(Cc1ccccc1Cl)CC(O)COc1ccc(C)cc1.[2H]C1(c2cccnc2)c2ccccc2CCN1CCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is RZNFJFQBYIRNOF-SODRQOEHSA-N. The full InChI is InChI=1S/2C24H23F3N2O.C23H25ClN2O2.C23H26F3N3O.C21H20ClF3N2OS/c2*25-24(26,27)20-8-10-21(11-9-20)30-16-4-14-29-15-12-18-5-1-2-7-22(18)23(29)19-6-3-13-28-17-19;1-18-8-10-22(11-9-18)28-17-21(27)16-26(14-19-5-4-12-25-13-19)15-20-6-2-3-7-23(20)24;1-18-6-3-4-7-19(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;22-20-5-2-1-4-16(20)13-27(14-19-12-26-15-29-19)10-3-11-28-18-8-6-17(7-9-18)21(23,24)25/h2*1-3,5-11,13,17,23H,4,12,14-16H2;2-13,21,27H,14-17H2,1H3;3-4,6-12,14H,5,13,15-17H2,1-2H3;1-2,4-9,12,15H,3,10-11,13-14H2/i23D;;14D2;;.
What are the key properties of 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline?
1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 2083.24 g/mol, XLogP of 27.02, 39 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl-[dideuterio(pyridin-3-yl)methyl]amino]-3-(4-methylphenoxy)propan-2-ol;N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-deuterio-1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydroisoquinoline;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1-pyridin-3-yl-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 167661294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).