1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide

C23H17ClF4N4O3S — CID 156828693

About 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 156828693) has the molecular formula C23H17ClF4N4O3S and a molecular weight of 540.93 g/mol. Its IUPAC name is 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 156828693
• Molecular Formula: C23H17ClF4N4O3S
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.06
• IUPAC Name: 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: Cc1nc(NC(=O)C2(C(=O)Nc3cccc(F)c3)CC2)sc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C23H17ClF4N4O3S/c1-11-17(18(33)31-16-9-12(23(26,27)28)5-6-15(16)24)36-21(29-11)32-20(35)22(7-8-22)19(34)30-14-4-2-3-13(25)10-14/h2-6,9-10H,7-8H2,1H3,(H,30,34)(H,31,33)(H,29,32,35)
• InChIKey: AQRLLQJUKVZOSS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 156828693) is 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide is Cc1nc(NC(=O)C2(C(=O)Nc3cccc(F)c3)CC2)sc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is AQRLLQJUKVZOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N4O3S/c1-11-17(18(33)31-16-9-12(23(26,27)28)5-6-15(16)24)36-21(29-11)32-20(35)22(7-8-22)19(34)30-14-4-2-3-13(25)10-14/h2-6,9-10H,7-8H2,1H3,(H,30,34)(H,31,33)(H,29,32,35).

What are the key properties of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 540.93 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 156828693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).