[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate

C32H29F3N4O7S2 — CID 142720313

About [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate

[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 142720313) has the molecular formula C32H29F3N4O7S2 and a molecular weight of 702.73 g/mol. Its IUPAC name is [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 142720313
• Molecular Formula: C32H29F3N4O7S2
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.14
• IUPAC Name: [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
• SMILES: Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)c(OC(=O)C(F)(F)F)c(C(=O)Nc2nc(CC(=O)N3CCCCC3)cs2)c1
• InChI: InChI=1S/C32H29F3N4O7S2/c1-19-7-6-12-36-27(19)20-15-24(29(41)38-31-37-21(18-47-31)17-26(40)39-13-4-3-5-14-39)28(46-30(42)32(33,34)35)25(16-20)45-22-8-10-23(11-9-22)48(2,43)44/h6-12,15-16,18H,3-5,13-14,17H2,1-2H3,(H,37,38,41)
• InChIKey: JLIHHQXJRJNEKD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (CID 142720313) is [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is Cc1cccnc1-c1cc(Oc2ccc(S(C)(=O)=O)cc2)c(OC(=O)C(F)(F)F)c(C(=O)Nc2nc(CC(=O)N3CCCCC3)cs2)c1.

What is the InChIKey of [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is JLIHHQXJRJNEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O7S2/c1-19-7-6-12-36-27(19)20-15-24(29(41)38-31-37-21(18-47-31)17-26(40)39-13-4-3-5-14-39)28(46-30(42)32(33,34)35)25(16-20)45-22-8-10-23(11-9-22)48(2,43)44/h6-12,15-16,18H,3-5,13-14,17H2,1-2H3,(H,37,38,41).

What are the key properties of [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?

[4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 702.73 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-methyl-2-pyridinyl)-2-(4-methylsulfonylphenoxy)-6-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142720313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).