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

C31H29F4N7O3S — CID 172769127

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

1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172769127) has the molecular formula C31H29F4N7O3S and a molecular weight of 655.68 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172769127
• Molecular Formula: C31H29F4N7O3S
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.20
• IUPAC Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCCNc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1
• InChI: InChI=1S/C31H29F4N7O3S/c1-4-13-36-20-6-11-23(18(2)3)26(15-20)42-27(43)16-46-30(42)39-29(44)38-25-12-5-19(14-24(25)32)28-37-17-41(40-28)21-7-9-22(10-8-21)45-31(33,34)35/h5-12,14-15,17-18,36H,4,13,16H2,1-3H3,(H,38,44)
• InChIKey: MSEQEPYRYBWOJH-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea (CID 172769127) is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea is CCCNc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1.

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

The InChIKey is MSEQEPYRYBWOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N7O3S/c1-4-13-36-20-6-11-23(18(2)3)26(15-20)42-27(43)16-46-30(42)39-29(44)38-25-12-5-19(14-24(25)32)28-37-17-41(40-28)21-7-9-22(10-8-21)45-31(33,34)35/h5-12,14-15,17-18,36H,4,13,16H2,1-3H3,(H,38,44).

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

1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 655.68 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[4-oxo-3-[2-propan-2-yl-5-(propylamino)phenyl]-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172769127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).