N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide

C27H20F5N3O2S — CID 42765640

About N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42765640) has the molecular formula C27H20F5N3O2S and a molecular weight of 545.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 42765640
• Molecular Formula: C27H20F5N3O2S
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1csc(CN(Cc2ccc(F)cc2)C(=O)c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C27H20F5N3O2S/c28-21-9-1-17(2-10-21)13-33-25(36)23-16-38-24(34-23)15-35(14-18-3-11-22(29)12-4-18)26(37)19-5-7-20(8-6-19)27(30,31)32/h1-12,16H,13-15H2,(H,33,36)
• InChIKey: RXJYEVNZGYZZTQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 42765640) is N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccc(F)cc1)c1csc(CN(Cc2ccc(F)cc2)C(=O)c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is RXJYEVNZGYZZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N3O2S/c28-21-9-1-17(2-10-21)13-33-25(36)23-16-38-24(34-23)15-35(14-18-3-11-22(29)12-4-18)26(37)19-5-7-20(8-6-19)27(30,31)32/h1-12,16H,13-15H2,(H,33,36).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide?

N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 545.53 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42765640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).