1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide

C25H20ClF5N4O3S — CID 166719160

About 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 166719160) has the molecular formula C25H20ClF5N4O3S and a molecular weight of 586.97 g/mol. Its IUPAC name is 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 166719160
• Molecular Formula: C25H20ClF5N4O3S
• Molecular Weight: 586.97 g/mol
• Exact Mass: 586.09
• IUPAC Name: 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1cc(F)cc(F)c1)C1(C(=O)Nc2nc(C3CC3)c(C(O)Nc3cc(C(F)(F)F)ccc3Cl)s2)CC1
• InChI: InChI=1S/C25H20ClF5N4O3S/c26-16-4-3-12(25(29,30)31)7-17(16)33-20(36)19-18(11-1-2-11)34-23(39-19)35-22(38)24(5-6-24)21(37)32-15-9-13(27)8-14(28)10-15/h3-4,7-11,20,33,36H,1-2,5-6H2,(H,32,37)(H,34,35,38)
• InChIKey: KWEBQGZUAZJEQE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 103.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.97
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide (CID 166719160) is 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1cc(F)cc(F)c1)C1(C(=O)Nc2nc(C3CC3)c(C(O)Nc3cc(C(F)(F)F)ccc3Cl)s2)CC1.

What is the InChIKey of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is KWEBQGZUAZJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF5N4O3S/c26-16-4-3-12(25(29,30)31)7-17(16)33-20(36)19-18(11-1-2-11)34-23(39-19)35-22(38)24(5-6-24)21(37)32-15-9-13(27)8-14(28)10-15/h3-4,7-11,20,33,36H,1-2,5-6H2,(H,32,37)(H,34,35,38).

What are the key properties of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 586.97 g/mol, XLogP of 6.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)anilino]-hydroxymethyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N-(3,5-difluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 166719160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).