(2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide

C33H29F7N6O3S — CID 87173028

About (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 87173028) has the molecular formula C33H29F7N6O3S and a molecular weight of 722.69 g/mol. Its IUPAC name is (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 87173028
• Molecular Formula: C33H29F7N6O3S
• Molecular Weight: 722.69 g/mol
• Exact Mass: 722.19
• IUPAC Name: (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(F)c1F
• InChI: InChI=1S/C33H29F7N6O3S/c34-23-4-1-2-5-26(23)44-14-16-45(17-15-44)32-42-22(18-25(43-32)20-7-9-21(10-8-20)33(38,39)40)19-41-31(47)27-6-3-13-46(27)50(48,49)28-12-11-24(35)29(36)30(28)37/h1-2,4-5,7-12,18,27H,3,6,13-17,19H2,(H,41,47)/t27-/m0/s1
• InChIKey: PRJFBRWHBUAUQK-MHZLTWQESA-N
• XLogP: 5.51
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.69
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 87173028) is (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c(F)c1F.

What is the InChIKey of (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is PRJFBRWHBUAUQK-MHZLTWQESA-N. The full InChI is InChI=1S/C33H29F7N6O3S/c34-23-4-1-2-5-26(23)44-14-16-45(17-15-44)32-42-22(18-25(43-32)20-7-9-21(10-8-20)33(38,39)40)19-41-31(47)27-6-3-13-46(27)50(48,49)28-12-11-24(35)29(36)30(28)37/h1-2,4-5,7-12,18,27H,3,6,13-17,19H2,(H,41,47)/t27-/m0/s1.

What are the key properties of (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide?

(2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 722.69 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87173028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).