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

C29H29F3N6O4S2 — CID 67432430

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

4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 67432430) has the molecular formula C29H29F3N6O4S2 and a molecular weight of 646.72 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-[(4-sulfamoylphenyl)methyl]cyclohexane-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-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 67432430
• Molecular Formula: C29H29F3N6O4S2
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.16
• IUPAC Name: 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)NCc4ccc(S(N)(=O)=O)cc4)CC3)s2)c1
• InChI: InChI=1S/C29H29F3N6O4S2/c1-17-12-20(14-21(13-17)37-27-34-11-8-24(38-27)29(30,31)32)23-16-36-26(43-23)28(40)9-6-19(7-10-28)25(39)35-15-18-2-4-22(5-3-18)44(33,41)42/h2-5,8,11-14,16,19,40H,6-7,9-10,15H2,1H3,(H,35,39)(H2,33,41,42)(H,34,37,38)
• InChIKey: NSUFMHLOGVNWNV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 160.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(4-sulfamoylphenyl)methyl]cyclohexane-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-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide (CID 67432430) is 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[(4-sulfamoylphenyl)methyl]cyclohexane-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-[(4-sulfamoylphenyl)methyl]cyclohexane-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-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)NCc4ccc(S(N)(=O)=O)cc4)CC3)s2)c1.

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-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide?

The InChIKey is NSUFMHLOGVNWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O4S2/c1-17-12-20(14-21(13-17)37-27-34-11-8-24(38-27)29(30,31)32)23-16-36-26(43-23)28(40)9-6-19(7-10-28)25(39)35-15-18-2-4-22(5-3-18)44(33,41)42/h2-5,8,11-14,16,19,40H,6-7,9-10,15H2,1H3,(H,35,39)(H2,33,41,42)(H,34,37,38).

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-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide?

4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 646.72 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 67432430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).