4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride

C28H31ClF4N6O3S — CID 142798091

About 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride

4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride (PubChem CID 142798091) has the molecular formula C28H31ClF4N6O3S and a molecular weight of 643.11 g/mol. Its IUPAC name is 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride.

Molecular Properties

• Compound Name: 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride
• PubChem CID: 142798091
• Molecular Formula: C28H31ClF4N6O3S
• Molecular Weight: 643.11 g/mol
• Exact Mass: 642.18
• IUPAC Name: 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride
• SMILES: Cc1cc(OC(F)(F)F)cc(-c2nc(NC(=O)C3=CNC(N4CCC(F)(C(=O)Cl)CC4)C=N3)sc2CN2CCC[C@H]2C)c1
• InChI: InChI=1S/C28H31ClF4N6O3S/c1-16-10-18(12-19(11-16)42-28(31,32)33)23-21(15-39-7-3-4-17(39)2)43-26(36-23)37-24(40)20-13-35-22(14-34-20)38-8-5-27(30,6-9-38)25(29)41/h10-14,17,22,35H,3-9,15H2,1-2H3,(H,36,37,40)/t17-,22?/m1/s1
• InChIKey: UOYSBTKJYYZKQZ-PLEWWHCXSA-N
• XLogP: 5.35
• TPSA: 99.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.11
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride?

The IUPAC name of 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride (CID 142798091) is 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride.

What is the SMILES notation for 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride?

The canonical SMILES for 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride is Cc1cc(OC(F)(F)F)cc(-c2nc(NC(=O)C3=CNC(N4CCC(F)(C(=O)Cl)CC4)C=N3)sc2CN2CCC[C@H]2C)c1.

What is the InChIKey of 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride?

The InChIKey is UOYSBTKJYYZKQZ-PLEWWHCXSA-N. The full InChI is InChI=1S/C28H31ClF4N6O3S/c1-16-10-18(12-19(11-16)42-28(31,32)33)23-21(15-39-7-3-4-17(39)2)43-26(36-23)37-24(40)20-13-35-22(14-34-20)38-8-5-27(30,6-9-38)25(29)41/h10-14,17,22,35H,3-9,15H2,1-2H3,(H,36,37,40)/t17-,22?/m1/s1.

What are the key properties of 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride?

4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride has a molecular weight of 643.11 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,2-dihydropyrazin-2-yl]piperidine-4-carbonyl chloride is sourced from PubChem (CID 142798091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).