1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C30H24F7N7O4S — CID 172831931

About 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 172831931) has the molecular formula C30H24F7N7O4S and a molecular weight of 711.62 g/mol. Its IUPAC name is 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 172831931
• Molecular Formula: C30H24F7N7O4S
• Molecular Weight: 711.62 g/mol
• Exact Mass: 711.15
• IUPAC Name: 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CN(C)c1ccc(OCCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1
• InChI: InChI=1S/C30H24F7N7O4S/c1-42(2)19-6-10-24(47-12-11-29(32,33)34)23(14-19)44-25(45)15-49-28(44)40-27(46)39-22-9-3-17(13-21(22)31)26-38-16-43(41-26)18-4-7-20(8-5-18)48-30(35,36)37/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,39,46)
• InChIKey: VPZBLSKLWNDLDY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.62
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 172831931) is 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CN(C)c1ccc(OCCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1.

What is the InChIKey of 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is VPZBLSKLWNDLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F7N7O4S/c1-42(2)19-6-10-24(47-12-11-29(32,33)34)23(14-19)44-25(45)15-49-28(44)40-27(46)39-22-9-3-17(13-21(22)31)26-38-16-43(41-26)18-4-7-20(8-5-18)48-30(35,36)37/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,39,46).

What are the key properties of 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 711.62 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(dimethylamino)-2-(3,3,3-trifluoropropoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 172831931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).