N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine

C87H110F12N12O5 — CID 159616722

About N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine

N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine (PubChem CID 159616722) has the molecular formula C87H110F12N12O5 and a molecular weight of 1631.89 g/mol. Its IUPAC name is N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine
• PubChem CID: 159616722
• Molecular Formula: C87H110F12N12O5
• Molecular Weight: 1631.89 g/mol
• Exact Mass: 1630.85
• IUPAC Name: N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine
• SMILES: CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCCC(C)C)c1C.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCCOC)cc(C(C)(F)F)c1C.CCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1C.CCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1F
• InChI: InChI=1S/C22H24F3N3O.C22H32F3N3O.C22H33F2N3O2.C21H21F4N3O/c1-4-10-28(3)14-20-18(13-26-27-20)17-12-19(22(23,24)25)21(11-15(17)2)29-16-8-6-5-7-9-16;1-6-7-9-28(5)14-20-19(13-26-27-20)18-11-17(22(23,24)25)12-21(16(18)4)29-10-8-15(2)3;1-6-7-9-27(4)15-17-14-25-26-21(17)19-12-18(29-11-8-10-28-5)13-20(16(19)2)22(3,23)24;1-3-9-28(2)13-14-12-26-27-20(14)16-10-17(21(23,24)25)19(11-18(16)22)29-15-7-5-4-6-8-15/h5-9,11-13H,4,10,14H2,1-3H3,(H,26,27);11-13,15H,6-10,14H2,1-5H3,(H,26,27);12-14H,6-11,15H2,1-5H3,(H,25,26);4-8,10-12H,3,9,13H2,1-2H3,(H,26,27)
• InChIKey: MNJNHRVGISDGQG-UHFFFAOYSA-N
• XLogP: 23.11
• TPSA: 173.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.89
LogP ≤ 5	23.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine?

The IUPAC name of N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine (CID 159616722) is N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine.

What is the SMILES notation for N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine?

The canonical SMILES for N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine is CCCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)cc(OCCC(C)C)c1C.CCCCN(C)Cc1cn[nH]c1-c1cc(OCCCOC)cc(C(C)(F)F)c1C.CCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1C.CCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(Oc2ccccc2)cc1F.

What is the InChIKey of N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine?

The InChIKey is MNJNHRVGISDGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O.C22H32F3N3O.C22H33F2N3O2.C21H21F4N3O/c1-4-10-28(3)14-20-18(13-26-27-20)17-12-19(22(23,24)25)21(11-15(17)2)29-16-8-6-5-7-9-16;1-6-7-9-28(5)14-20-19(13-26-27-20)18-11-17(22(23,24)25)12-21(16(18)4)29-10-8-15(2)3;1-6-7-9-27(4)15-17-14-25-26-21(17)19-12-18(29-11-8-10-28-5)13-20(16(19)2)22(3,23)24;1-3-9-28(2)13-14-12-26-27-20(14)16-10-17(21(23,24)25)19(11-18(16)22)29-15-7-5-4-6-8-15/h5-9,11-13H,4,10,14H2,1-3H3,(H,26,27);11-13,15H,6-10,14H2,1-5H3,(H,26,27);12-14H,6-11,15H2,1-5H3,(H,25,26);4-8,10-12H,3,9,13H2,1-2H3,(H,26,27).

What are the key properties of N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine?

N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine has a molecular weight of 1631.89 g/mol, XLogP of 23.11, 36 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-(1,1-difluoroethyl)-5-(3-methoxypropoxy)-2-methylphenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-[2-fluoro-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine;N-methyl-N-[[4-[2-methyl-3-(3-methylbutoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine;N-methyl-N-[[4-[2-methyl-4-phenoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 159616722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).