(2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate

C24H20Cl2F3N3O3S2 — CID 87251829

About (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate

(2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate (PubChem CID 87251829) has the molecular formula C24H20Cl2F3N3O3S2 and a molecular weight of 590.48 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 87251829
• Molecular Formula: C24H20Cl2F3N3O3S2
• Molecular Weight: 590.48 g/mol
• Exact Mass: 589.03
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate
• SMILES: O=C(OC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Sc2cccc(Cl)c2Cl)CC1)C(F)(F)F
• InChI: InChI=1S/C24H20Cl2F3N3O3S2/c25-16-4-2-5-17(19(16)26)37-15-7-9-23(10-8-15,20(33)35-21(34)24(27,28)29)13-14-3-1-6-18(31-14)32-22-30-11-12-36-22/h1-6,11-12,15H,7-10,13H2,(H,30,31,32)
• InChIKey: VORAUMSJZDKGBQ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate (CID 87251829) is (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate is O=C(OC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Sc2cccc(Cl)c2Cl)CC1)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate?

The InChIKey is VORAUMSJZDKGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3N3O3S2/c25-16-4-2-5-17(19(16)26)37-15-7-9-23(10-8-15,20(33)35-21(34)24(27,28)29)13-14-3-1-6-18(31-14)32-22-30-11-12-36-22/h1-6,11-12,15H,7-10,13H2,(H,30,31,32).

What are the key properties of (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate?

(2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate has a molecular weight of 590.48 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-(2,3-dichlorophenyl)sulfanyl-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 87251829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).