N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine

C118H118Cl3F9N10O12S — CID 167549294

IUPACN-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine
SMILESCC(=O)OC(COc1ccc(C(F)(F)F)cc1)C(=O)N(Cc1cccnc1)Cc1ccccc1Cl.CC(=O)OC(COc1ccc(C(F)(F)F)cc1)C(=O)N(Cc1cncs1)Cc1ccccc1Cl.Cc1ccc(OCCCN(Cc2ccccc2)Cc2cccnc2)cc1.OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1cccnc1)Cc1ccccc1Cl.[2H]C([2H])(c1cccnc1)N(CCCOc1ccc(C)cc1)Cc1ccccc1C
InChIInChI=1S/C25H22ClF3N2O4.C24H28N2O.C23H20ClF3N2O4S.C23H22ClF3N2O2.C23H26N2O/c1-17(32)35-23(16-34-21-10-8-20(9-11-21)25(27,28)29)24(33)31(14-18-5-4-12-30-13-18)15-19-6-2-3-7-22(19)26;1-20-10-12-24(13-11-20)27-16-6-15-26(18-22-8-5-14-25-17-22)19-23-9-4-3-7-21(23)2;1-15(30)33-21(13-32-18-8-6-17(7-9-18)23(25,26)27)22(31)29(12-19-10-28-14-34-19)11-16-4-2-3-5-20(16)24;24-22-6-2-1-5-18(22)14-29(13-17-4-3-11-28-12-17)15-20(30)16-31-21-9-7-19(8-10-21)23(25,26)27;1-20-10-12-23(13-11-20)26-16-6-15-25(18-21-7-3-2-4-8-21)19-22-9-5-14-24-17-22/h2-13,23H,14-16H2,1H3;3-5,7-14,17H,6,15-16,18-19H2,1-2H3;2-10,14,21H,11-13H2,1H3;1-12,20,30H,13-16H2;2-5,7-14,17H,6,15-16,18-19H2,1H3/i;18D2;;;
InChIKeyCEXXCPQOTSAWBQ-KJKBBCFUSA-N
MW2179.72 g/mol
LogP25.88
Rot. Bonds45

About N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine

N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine (PubChem CID 167549294) has the molecular formula C118H118Cl3F9N10O12S and a molecular weight of 2179.72 g/mol. Its IUPAC name is N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine
PubChem CID167549294
Molecular FormulaC118H118Cl3F9N10O12S
Molecular Weight2179.72 g/mol
Exact Mass2176.77
IUPAC NameN-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine
SMILESCC(=O)OC(COc1ccc(C(F)(F)F)cc1)C(=O)N(Cc1cccnc1)Cc1ccccc1Cl.CC(=O)OC(COc1ccc(C(F)(F)F)cc1)C(=O)N(Cc1cncs1)Cc1ccccc1Cl.Cc1ccc(OCCCN(Cc2ccccc2)Cc2cccnc2)cc1.OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1cccnc1)Cc1ccccc1Cl.[2H]C([2H])(c1cccnc1)N(CCCOc1ccc(C)cc1)Cc1ccccc1C
InChIInChI=1S/C25H22ClF3N2O4.C24H28N2O.C23H20ClF3N2O4S.C23H22ClF3N2O2.C23H26N2O/c1-17(32)35-23(16-34-21-10-8-20(9-11-21)25(27,28)29)24(33)31(14-18-5-4-12-30-13-18)15-19-6-2-3-7-22(19)26;1-20-10-12-24(13-11-20)27-16-6-15-26(18-22-8-5-14-25-17-22)19-23-9-4-3-7-21(23)2;1-15(30)33-21(13-32-18-8-6-17(7-9-18)23(25,26)27)22(31)29(12-19-10-28-14-34-19)11-16-4-2-3-5-20(16)24;24-22-6-2-1-5-18(22)14-29(13-17-4-3-11-28-12-17)15-20(30)16-31-21-9-7-19(8-10-21)23(25,26)27;1-20-10-12-23(13-11-20)26-16-6-15-25(18-21-7-3-2-4-8-21)19-22-9-5-14-24-17-22/h2-13,23H,14-16H2,1H3;3-5,7-14,17H,6,15-16,18-19H2,1-2H3;2-10,14,21H,11-13H2,1H3;1-12,20,30H,13-16H2;2-5,7-14,17H,6,15-16,18-19H2,1H3/i;18D2;;;
InChIKeyCEXXCPQOTSAWBQ-KJKBBCFUSA-N
XLogP25.88
TPSA233.77 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds45
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.72
LogP ≤ 525.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine (CID 167549294) is N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine is CC(=O)OC(COc1ccc(C(F)(F)F)cc1)C(=O)N(Cc1cccnc1)Cc1ccccc1Cl.CC(=O)OC(COc1ccc(C(F)(F)F)cc1)C(=O)N(Cc1cncs1)Cc1ccccc1Cl.Cc1ccc(OCCCN(Cc2ccccc2)Cc2cccnc2)cc1.OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1cccnc1)Cc1ccccc1Cl.[2H]C([2H])(c1cccnc1)N(CCCOc1ccc(C)cc1)Cc1ccccc1C.
What is the InChIKey of N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine?
The InChIKey is CEXXCPQOTSAWBQ-KJKBBCFUSA-N. The full InChI is InChI=1S/C25H22ClF3N2O4.C24H28N2O.C23H20ClF3N2O4S.C23H22ClF3N2O2.C23H26N2O/c1-17(32)35-23(16-34-21-10-8-20(9-11-21)25(27,28)29)24(33)31(14-18-5-4-12-30-13-18)15-19-6-2-3-7-22(19)26;1-20-10-12-24(13-11-20)27-16-6-15-26(18-22-8-5-14-25-17-22)19-23-9-4-3-7-21(23)2;1-15(30)33-21(13-32-18-8-6-17(7-9-18)23(25,26)27)22(31)29(12-19-10-28-14-34-19)11-16-4-2-3-5-20(16)24;24-22-6-2-1-5-18(22)14-29(13-17-4-3-11-28-12-17)15-20(30)16-31-21-9-7-19(8-10-21)23(25,26)27;1-20-10-12-23(13-11-20)26-16-6-15-25(18-21-7-3-2-4-8-21)19-22-9-5-14-24-17-22/h2-13,23H,14-16H2,1H3;3-5,7-14,17H,6,15-16,18-19H2,1-2H3;2-10,14,21H,11-13H2,1H3;1-12,20,30H,13-16H2;2-5,7-14,17H,6,15-16,18-19H2,1H3/i;18D2;;;.
What are the key properties of N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine?
N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine has a molecular weight of 2179.72 g/mol, XLogP of 25.88, 45 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine;[1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;1-[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;[1-[(2-chlorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-1-oxo-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] acetate;N-[dideuterio(pyridin-3-yl)methyl]-3-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 167549294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).