1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

C24H26F3N5OS — CID 162589238

About 1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 162589238) has the molecular formula C24H26F3N5OS and a molecular weight of 489.57 g/mol. Its IUPAC name is 1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 162589238
• Molecular Formula: C24H26F3N5OS
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.18
• IUPAC Name: 1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(C)CCC(C)(C(N)=O)CC3)s2)c1
• InChI: InChI=1S/C24H26F3N5OS/c1-14-10-15(12-16(11-14)31-21-29-9-4-18(32-21)24(25,26)27)17-13-30-20(34-17)23(3)7-5-22(2,6-8-23)19(28)33/h4,9-13H,5-8H2,1-3H3,(H2,28,33)(H,29,31,32)
• InChIKey: JPZSODSHUYHFRT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 93.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (CID 162589238) is 1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(C)CCC(C)(C(N)=O)CC3)s2)c1.

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

The InChIKey is JPZSODSHUYHFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5OS/c1-14-10-15(12-16(11-14)31-21-29-9-4-18(32-21)24(25,26)27)17-13-30-20(34-17)23(3)7-5-22(2,6-8-23)19(28)33/h4,9-13H,5-8H2,1-3H3,(H2,28,33)(H,29,31,32).

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

1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162589238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).