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

C64H73F9N12O6S5 — CID 158504873

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

[4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (PubChem CID 158504873) has the molecular formula C64H73F9N12O6S5 and a molecular weight of 1437.68 g/mol. Its IUPAC name is [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• PubChem CID: 158504873
• Molecular Formula: C64H73F9N12O6S5
• Molecular Weight: 1437.68 g/mol
• Exact Mass: 1436.42
• IUPAC Name: [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone
• SMILES: C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2ccc(F)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccccc2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C4CC4)cn3)CC2c2ccc(F)s2)CC1
• InChI: InChI=1S/C22H24F4N4O2S.C22H27FN4O2S2.C20H22F4N4O2S2/c1-33(32)10-6-15(7-11-33)20(31)30-9-8-29(14-19(30)17-4-2-3-5-18(17)23)16-12-27-21(28-13-16)22(24,25)26;1-31(29)10-6-16(7-11-31)21(28)27-9-8-26(14-18(27)19-4-5-20(23)30-19)22-24-12-17(13-25-22)15-2-3-15;1-32(30)8-4-13(5-9-32)19(29)28-7-6-27(12-14(28)15-2-3-17(21)31-15)18-11-25-16(10-26-18)20(22,23)24/h2-5,12-13,15,19H,1,6-11,14H2;4-5,12-13,15-16,18H,1-3,6-11,14H2;2-3,10-11,13-14H,1,4-9,12H2
• InChIKey: HKIPXKROUDNCQT-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 199.20 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.68
LogP ≤ 5	9.43
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 [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone?

The IUPAC name of [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone (CID 158504873) is [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone.

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

The canonical SMILES for [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2c2ccc(F)s2)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3cnc(C(F)(F)F)nc3)CC2c2ccccc2F)CC1.C=S1(=O)CCC(C(=O)N2CCN(c3ncc(C4CC4)cn3)CC2c2ccc(F)s2)CC1.

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

The InChIKey is HKIPXKROUDNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O2S.C22H27FN4O2S2.C20H22F4N4O2S2/c1-33(32)10-6-15(7-11-33)20(31)30-9-8-29(14-19(30)17-4-2-3-5-18(17)23)16-12-27-21(28-13-16)22(24,25)26;1-31(29)10-6-16(7-11-31)21(28)27-9-8-26(14-18(27)19-4-5-20(23)30-19)22-24-12-17(13-25-22)15-2-3-15;1-32(30)8-4-13(5-9-32)19(29)28-7-6-27(12-14(28)15-2-3-17(21)31-15)18-11-25-16(10-26-18)20(22,23)24/h2-5,12-13,15,19H,1,6-11,14H2;4-5,12-13,15-16,18H,1-3,6-11,14H2;2-3,10-11,13-14H,1,4-9,12H2.

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

[4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone has a molecular weight of 1437.68 g/mol, XLogP of 9.43, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-cyclopropylpyrimidin-2-yl)-2-(5-fluorothiophen-2-yl)piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(2-fluorophenyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone;[2-(5-fluorothiophen-2-yl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1-methylidene-1-oxothian-4-yl)methanone is sourced from PubChem (CID 158504873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).