4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide

C25H27F3N6O2S — CID 67438839

About 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide

4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide (PubChem CID 67438839) has the molecular formula C25H27F3N6O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide
• PubChem CID: 67438839
• Molecular Formula: C25H27F3N6O2S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide
• SMILES: C=CCNC(=O)N1CCCC(O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1
• InChI: InChI=1S/C25H27F3N6O2S/c1-3-8-30-23(35)34-10-4-6-24(36,7-11-34)21-31-15-19(37-21)17-12-16(2)13-18(14-17)32-22-29-9-5-20(33-22)25(26,27)28/h3,5,9,12-15,36H,1,4,6-8,10-11H2,2H3,(H,30,35)(H,29,32,33)
• InChIKey: YVEXCCQIYRTBMG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide?

The IUPAC name of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide (CID 67438839) is 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide.

What is the SMILES notation for 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide?

The canonical SMILES for 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide is C=CCNC(=O)N1CCCC(O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1.

What is the InChIKey of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide?

The InChIKey is YVEXCCQIYRTBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2S/c1-3-8-30-23(35)34-10-4-6-24(36,7-11-34)21-31-15-19(37-21)17-12-16(2)13-18(14-17)32-22-29-9-5-20(33-22)25(26,27)28/h3,5,9,12-15,36H,1,4,6-8,10-11H2,2H3,(H,30,35)(H,29,32,33).

What are the key properties of 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide?

4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-prop-2-enylazepane-1-carboxamide is sourced from PubChem (CID 67438839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).