N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine

C86H89ClF12N12O4S — CID 167584886

IUPACN-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine
SMILESCc1ccccc1CN(CCCOc1cnc(C(F)(F)F)nc1)Cc1cccnc1.Cc1ccccc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1cncn1C.Cc1ccccc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.FC(F)(F)c1ccc(OCCN(Cc2cncs2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H23F3N4O.2C22H24F3N3O.C20H18ClF3N2OS/c1-17-6-2-3-8-19(17)16-29(15-18-7-4-9-26-12-18)10-5-11-30-20-13-27-21(28-14-20)22(23,24)25;1-17-5-3-4-6-18(17)14-28(15-20-13-26-16-27(20)2)11-12-29-21-9-7-19(8-10-21)22(23,24)25;1-17-5-3-4-6-18(17)15-28(16-21-26-11-12-27(21)2)13-14-29-20-9-7-19(8-10-20)22(23,24)25;21-19-4-2-1-3-15(19)12-26(13-18-11-25-14-28-18)9-10-27-17-7-5-16(6-8-17)20(22,23)24/h2-4,6-9,12-14H,5,10-11,15-16H2,1H3;3-10,13,16H,11-12,14-15H2,1-2H3;3-12H,13-16H2,1-2H3;1-8,11,14H,9-10,12-13H2
InChIKeyHRALTTMQETWDSK-UHFFFAOYSA-N
MW1650.23 g/mol
LogP20.22
Rot. Bonds33

About N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine

N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine (PubChem CID 167584886) has the molecular formula C86H89ClF12N12O4S and a molecular weight of 1650.23 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine
PubChem CID167584886
Molecular FormulaC86H89ClF12N12O4S
Molecular Weight1650.23 g/mol
Exact Mass1648.63
IUPAC NameN-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine
SMILESCc1ccccc1CN(CCCOc1cnc(C(F)(F)F)nc1)Cc1cccnc1.Cc1ccccc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1cncn1C.Cc1ccccc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.FC(F)(F)c1ccc(OCCN(Cc2cncs2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H23F3N4O.2C22H24F3N3O.C20H18ClF3N2OS/c1-17-6-2-3-8-19(17)16-29(15-18-7-4-9-26-12-18)10-5-11-30-20-13-27-21(28-14-20)22(23,24)25;1-17-5-3-4-6-18(17)14-28(15-20-13-26-16-27(20)2)11-12-29-21-9-7-19(8-10-21)22(23,24)25;1-17-5-3-4-6-18(17)15-28(16-21-26-11-12-27(21)2)13-14-29-20-9-7-19(8-10-20)22(23,24)25;21-19-4-2-1-3-15(19)12-26(13-18-11-25-14-28-18)9-10-27-17-7-5-16(6-8-17)20(22,23)24/h2-4,6-9,12-14H,5,10-11,15-16H2,1H3;3-10,13,16H,11-12,14-15H2,1-2H3;3-12H,13-16H2,1-2H3;1-8,11,14H,9-10,12-13H2
InChIKeyHRALTTMQETWDSK-UHFFFAOYSA-N
XLogP20.22
TPSA137.08 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001650.23
LogP ≤ 520.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine (CID 167584886) is N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine is Cc1ccccc1CN(CCCOc1cnc(C(F)(F)F)nc1)Cc1cccnc1.Cc1ccccc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1cncn1C.Cc1ccccc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1nccn1C.FC(F)(F)c1ccc(OCCN(Cc2cncs2)Cc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine?
The InChIKey is HRALTTMQETWDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O.2C22H24F3N3O.C20H18ClF3N2OS/c1-17-6-2-3-8-19(17)16-29(15-18-7-4-9-26-12-18)10-5-11-30-20-13-27-21(28-14-20)22(23,24)25;1-17-5-3-4-6-18(17)14-28(15-20-13-26-16-27(20)2)11-12-29-21-9-7-19(8-10-21)22(23,24)25;1-17-5-3-4-6-18(17)15-28(16-21-26-11-12-27(21)2)13-14-29-20-9-7-19(8-10-20)22(23,24)25;21-19-4-2-1-3-15(19)12-26(13-18-11-25-14-28-18)9-10-27-17-7-5-16(6-8-17)20(22,23)24/h2-4,6-9,12-14H,5,10-11,15-16H2,1H3;3-10,13,16H,11-12,14-15H2,1-2H3;3-12H,13-16H2,1-2H3;1-8,11,14H,9-10,12-13H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine?
N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine has a molecular weight of 1650.23 g/mol, XLogP of 20.22, 33 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(1-methylimidazol-2-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(3-methylimidazol-4-yl)methyl]-N-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]oxypropan-1-amine is sourced from PubChem (CID 167584886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).