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

C25H19ClF4N4O3S — CID 156828649

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

1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 156828649) has the molecular formula C25H19ClF4N4O3S and a molecular weight of 566.96 g/mol. Its IUPAC name is 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 156828649
• Molecular Formula: C25H19ClF4N4O3S
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.08
• IUPAC Name: 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2nc(C3CC3)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)CC1
• InChI: InChI=1S/C25H19ClF4N4O3S/c26-16-8-3-13(25(28,29)30)11-17(16)32-20(35)19-18(12-1-2-12)33-23(38-19)34(15-6-4-14(27)5-7-15)22(37)24(9-10-24)21(31)36/h3-8,11-12H,1-2,9-10H2,(H2,31,36)(H,32,35)
• InChIKey: NTEKHLWXNLIFDS-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
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-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 156828649) is 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2nc(C3CC3)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)CC1.

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

The InChIKey is NTEKHLWXNLIFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N4O3S/c26-16-8-3-13(25(28,29)30)11-17(16)32-20(35)19-18(12-1-2-12)33-23(38-19)34(15-6-4-14(27)5-7-15)22(37)24(9-10-24)21(31)36/h3-8,11-12H,1-2,9-10H2,(H2,31,36)(H,32,35).

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

1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 566.96 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 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-cyclopropyl-1,3-thiazol-2-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 156828649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).