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

C25H19ClF6N4O3S — CID 156828667

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

1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 156828667) has the molecular formula C25H19ClF6N4O3S and a molecular weight of 604.96 g/mol. Its IUPAC name is 1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 156828667
• Molecular Formula: C25H19ClF6N4O3S
• Molecular Weight: 604.96 g/mol
• Exact Mass: 604.08
• IUPAC Name: 1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide
• SMILES: Cc1ccc(C(F)(F)F)cc1NC(=O)c1sc(NC(=O)C2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)nc1C
• InChI: InChI=1S/C25H19ClF6N4O3S/c1-11-3-4-13(24(27,28)29)9-16(11)34-19(37)18-12(2)33-22(40-18)36-21(39)23(7-8-23)20(38)35-17-10-14(25(30,31)32)5-6-15(17)26/h3-6,9-10H,7-8H2,1-2H3,(H,34,37)(H,35,38)(H,33,36,39)
• InChIKey: FXBJAPNKMVTKHJ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.96
LogP ≤ 5	7.06
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-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide (CID 156828667) is 1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide is Cc1ccc(C(F)(F)F)cc1NC(=O)c1sc(NC(=O)C2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)nc1C.

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

The InChIKey is FXBJAPNKMVTKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF6N4O3S/c1-11-3-4-13(24(27,28)29)9-16(11)34-19(37)18-12(2)33-22(40-18)36-21(39)23(7-8-23)20(38)35-17-10-14(25(30,31)32)5-6-15(17)26/h3-6,9-10H,7-8H2,1-2H3,(H,34,37)(H,35,38)(H,33,36,39).

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

1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 604.96 g/mol, XLogP of 7.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-[4-methyl-5-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 156828667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).