N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride

C21H26ClF6N3OS — CID 87366548

About N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride

N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride (PubChem CID 87366548) has the molecular formula C21H26ClF6N3OS and a molecular weight of 517.97 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride
• PubChem CID: 87366548
• Molecular Formula: C21H26ClF6N3OS
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride
• SMILES: CC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CS/C(=N\CC2CCCCC2)N1C.Cl
• InChI: InChI=1S/C21H25F6N3OS.ClH/c1-13(31)30(17-9-15(20(22,23)24)8-16(10-17)21(25,26)27)18-12-32-19(29(18)2)28-11-14-6-4-3-5-7-14;/h8-10,14,18H,3-7,11-12H2,1-2H3;1H/b28-19-
• InChIKey: QMJUTBZRQFDPIO-IKKIYUABSA-N
• XLogP: 6.44
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride (CID 87366548) is N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride is CC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CS/C(=N\CC2CCCCC2)N1C.Cl.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride?

The InChIKey is QMJUTBZRQFDPIO-IKKIYUABSA-N. The full InChI is InChI=1S/C21H25F6N3OS.ClH/c1-13(31)30(17-9-15(20(22,23)24)8-16(10-17)21(25,26)27)18-12-32-19(29(18)2)28-11-14-6-4-3-5-7-14;/h8-10,14,18H,3-7,11-12H2,1-2H3;1H/b28-19-;.

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride?

N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride has a molecular weight of 517.97 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(cyclohexylmethylimino)-3-methyl-1,3-thiazolidin-4-yl]acetamide;hydrochloride is sourced from PubChem (CID 87366548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).