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

C30H26F4N4O3S — CID 156828699

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

ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 156828699) has the molecular formula C30H26F4N4O3S and a molecular weight of 598.62 g/mol. Its IUPAC name is ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 156828699
• Molecular Formula: C30H26F4N4O3S
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.17
• IUPAC Name: ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide
• SMILES: CC.O=C(Nc1cccc(C(F)(F)F)c1)c1sc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)nc1-c1ccccc1
• InChI: InChI=1S/C28H20F4N4O3S.C2H6/c29-18-9-11-19(12-10-18)34-24(38)27(13-14-27)25(39)36-26-35-21(16-5-2-1-3-6-16)22(40-26)23(37)33-20-8-4-7-17(15-20)28(30,31)32;1-2/h1-12,15H,13-14H2,(H,33,37)(H,34,38)(H,35,36,39);1-2H3
• InChIKey: HCKCYSSDCBRLPX-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	7.60
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 ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide (CID 156828699) is ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide is CC.O=C(Nc1cccc(C(F)(F)F)c1)c1sc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)nc1-c1ccccc1.

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

The InChIKey is HCKCYSSDCBRLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4O3S.C2H6/c29-18-9-11-19(12-10-18)34-24(38)27(13-14-27)25(39)36-26-35-21(16-5-2-1-3-6-16)22(40-26)23(37)33-20-8-4-7-17(15-20)28(30,31)32;1-2/h1-12,15H,13-14H2,(H,33,37)(H,34,38)(H,35,36,39);1-2H3.

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

ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 598.62 g/mol, XLogP of 7.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-N-(4-fluorophenyl)-1-N'-[4-phenyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 156828699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).