[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

C62H68ClF11N12O6S5 — CID 157263111

About [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone

[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 157263111) has the molecular formula C62H68ClF11N12O6S5 and a molecular weight of 1482.07 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 157263111
• Molecular Formula: C62H68ClF11N12O6S5
• Molecular Weight: 1482.07 g/mol
• Exact Mass: 1480.35
• IUPAC Name: [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccc(Cl)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccc(F)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2cccc(F)c2)CC1
• InChI: InChI=1S/C22H24F4N4O2S.C20H22ClF3N4O2S2.C20H22F4N4O2S2/c1-33(32)9-5-15(6-10-33)20(31)30-8-7-29(14-19(30)16-3-2-4-17(23)11-16)18-12-27-21(28-13-18)22(24,25)26;2*1-32(30)8-4-13(5-9-32)18(29)28-7-6-27(12-15(28)16-2-3-17(21)31-16)14-10-25-19(26-11-14)20(22,23)24/h2-4,11-13,15,19H,1,5-10,14H2;2*2-3,10-11,13,15H,1,4-9,12H2
• InChIKey: AXRQDWPIBZIFQL-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 199.20 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.07
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The IUPAC name of [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 157263111) is [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccc(Cl)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccc(F)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2cccc(F)c2)CC1.

What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The InChIKey is AXRQDWPIBZIFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O2S.C20H22ClF3N4O2S2.C20H22F4N4O2S2/c1-33(32)9-5-15(6-10-33)20(31)30-8-7-29(14-19(30)16-3-2-4-17(23)11-16)18-12-27-21(28-13-18)22(24,25)26;2*1-32(30)8-4-13(5-9-32)18(29)28-7-6-27(12-15(28)16-2-3-17(21)31-16)14-10-25-19(26-11-14)20(22,23)24/h2-4,11-13,15,19H,1,5-10,14H2;2*2-3,10-11,13,15H,1,4-9,12H2.

What are the key properties of [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

[2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1482.07 g/mol, XLogP of 10.09, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chlorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(3-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 157263111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).