1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one

C95H88F16N26O6S3 — CID 159378354

About 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one

1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one (PubChem CID 159378354) has the molecular formula C95H88F16N26O6S3 and a molecular weight of 2090.09 g/mol. Its IUPAC name is 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one.

Molecular Properties

• Compound Name: 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one
• PubChem CID: 159378354
• Molecular Formula: C95H88F16N26O6S3
• Molecular Weight: 2090.09 g/mol
• Exact Mass: 2088.63
• IUPAC Name: 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one
• SMILES: Cc1ccc(Cn2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2=O)s1.O=c1nc(N2CC=C(c3ccc(F)cc3)CC2)ncn1Cc1ccc(C(F)(F)F)o1.O=c1nc(N2CCN(c3ccc(F)cc3)CC2)ncn1Cc1ccc(C(F)F)s1.O=c1nc(N2CCN(c3ccc(F)cc3)CC2)ncn1Cc1ccc(F)s1.O=c1nc(N2CCN(c3ccc(F)cc3)CC2)ncn1Cn1ccc(C(F)(F)C(F)(F)F)n1
• InChI: InChI=1S/C20H16F4N4O2.C19H17F6N7O.C19H18F3N5OS.C19H20FN5OS.C18H17F2N5OS/c21-15-3-1-13(2-4-15)14-7-9-27(10-8-14)18-25-12-28(19(29)26-18)11-16-5-6-17(30-16)20(22,23)24;20-13-1-3-14(4-2-13)29-7-9-30(10-8-29)16-26-11-31(17(33)27-16)12-32-6-5-15(28-32)18(21,22)19(23,24)25;20-13-1-3-14(4-2-13)25-7-9-26(10-8-25)18-23-12-27(19(28)24-18)11-15-5-6-16(29-15)17(21)22;1-14-2-7-17(27-14)12-25-13-21-18(22-19(25)26)24-10-8-23(9-11-24)16-5-3-15(20)4-6-16;19-13-1-3-14(4-2-13)23-7-9-24(10-8-23)17-21-12-25(18(26)22-17)11-15-5-6-16(20)27-15/h1-7,12H,8-11H2;1-6,11H,7-10,12H2;1-6,12,17H,7-11H2;2-7,13H,8-12H2,1H3;1-6,12H,7-11H2
• InChIKey: LKPGUUYSKFTVNW-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 299.02 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2090.09
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one?

The IUPAC name of 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one (CID 159378354) is 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one.

What is the SMILES notation for 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one?

The canonical SMILES for 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one is Cc1ccc(Cn2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2=O)s1.O=c1nc(N2CC=C(c3ccc(F)cc3)CC2)ncn1Cc1ccc(C(F)(F)F)o1.O=c1nc(N2CCN(c3ccc(F)cc3)CC2)ncn1Cc1ccc(C(F)F)s1.O=c1nc(N2CCN(c3ccc(F)cc3)CC2)ncn1Cc1ccc(F)s1.O=c1nc(N2CCN(c3ccc(F)cc3)CC2)ncn1Cn1ccc(C(F)(F)C(F)(F)F)n1.

What is the InChIKey of 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one?

The InChIKey is LKPGUUYSKFTVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2.C19H17F6N7O.C19H18F3N5OS.C19H20FN5OS.C18H17F2N5OS/c21-15-3-1-13(2-4-15)14-7-9-27(10-8-14)18-25-12-28(19(29)26-18)11-16-5-6-17(30-16)20(22,23)24;20-13-1-3-14(4-2-13)29-7-9-30(10-8-29)16-26-11-31(17(33)27-16)12-32-6-5-15(28-32)18(21,22)19(23,24)25;20-13-1-3-14(4-2-13)25-7-9-26(10-8-25)18-23-12-27(19(28)24-18)11-15-5-6-16(29-15)17(21)22;1-14-2-7-17(27-14)12-25-13-21-18(22-19(25)26)24-10-8-23(9-11-24)16-5-3-15(20)4-6-16;19-13-1-3-14(4-2-13)23-7-9-24(10-8-23)17-21-12-25(18(26)22-17)11-15-5-6-16(20)27-15/h1-7,12H,8-11H2;1-6,11H,7-10,12H2;1-6,12,17H,7-11H2;2-7,13H,8-12H2,1H3;1-6,12H,7-11H2.

What are the key properties of 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one?

1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one has a molecular weight of 2090.09 g/mol, XLogP of 14.22, 22 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]-1,3,5-triazin-2-one;4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 159378354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).