N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide

C26H33F3N4O3S — CID 3430050

About N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide

N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide (PubChem CID 3430050) has the molecular formula C26H33F3N4O3S and a molecular weight of 538.64 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide
• PubChem CID: 3430050
• Molecular Formula: C26H33F3N4O3S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide
• SMILES: CC(C)CN(CC(=O)Nc1nc(CC(=O)NCc2cccc(C(F)(F)F)c2)cs1)C(=O)C1CCCCC1
• InChI: InChI=1S/C26H33F3N4O3S/c1-17(2)14-33(24(36)19-8-4-3-5-9-19)15-23(35)32-25-31-21(16-37-25)12-22(34)30-13-18-7-6-10-20(11-18)26(27,28)29/h6-7,10-11,16-17,19H,3-5,8-9,12-15H2,1-2H3,(H,30,34)(H,31,32,35)
• InChIKey: UNVPABQUHWRAEN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide (CID 3430050) is N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide is CC(C)CN(CC(=O)Nc1nc(CC(=O)NCc2cccc(C(F)(F)F)c2)cs1)C(=O)C1CCCCC1.

What is the InChIKey of N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide?

The InChIKey is UNVPABQUHWRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3S/c1-17(2)14-33(24(36)19-8-4-3-5-9-19)15-23(35)32-25-31-21(16-37-25)12-22(34)30-13-18-7-6-10-20(11-18)26(27,28)29/h6-7,10-11,16-17,19H,3-5,8-9,12-15H2,1-2H3,(H,30,34)(H,31,32,35).

What are the key properties of N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide?

N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide has a molecular weight of 538.64 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 3430050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).