N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride

C27H37ClF3N5OS — CID 121304712

About N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride

N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride (PubChem CID 121304712) has the molecular formula C27H37ClF3N5OS and a molecular weight of 572.14 g/mol. Its IUPAC name is N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride
• PubChem CID: 121304712
• Molecular Formula: C27H37ClF3N5OS
• Molecular Weight: 572.14 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride
• SMILES: CC(=O)NC1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1.Cl
• InChI: InChI=1S/C27H36F3N5OS.ClH/c1-18(36)31-22-10-6-20(7-11-22)24-32-33-25(34(24)2)37-15-3-13-35-14-12-26(17-35)16-23(26)19-4-8-21(9-5-19)27(28,29)30;/h4-5,8-9,20,22-23H,3,6-7,10-17H2,1-2H3,(H,31,36);1H/t20?,22?,23-,26+;/m1./s1
• InChIKey: VFEXIMIXXMBLTJ-KFKMBJRHSA-N
• XLogP: 5.78
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.14
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride?

The IUPAC name of N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride (CID 121304712) is N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride.

What is the SMILES notation for N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride?

The canonical SMILES for N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride is CC(=O)NC1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1.Cl.

What is the InChIKey of N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride?

The InChIKey is VFEXIMIXXMBLTJ-KFKMBJRHSA-N. The full InChI is InChI=1S/C27H36F3N5OS.ClH/c1-18(36)31-22-10-6-20(7-11-22)24-32-33-25(34(24)2)37-15-3-13-35-14-12-26(17-35)16-23(26)19-4-8-21(9-5-19)27(28,29)30;/h4-5,8-9,20,22-23H,3,6-7,10-17H2,1-2H3,(H,31,36);1H/t20?,22?,23-,26+;/m1./s1.

What are the key properties of N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride?

N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride has a molecular weight of 572.14 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]cyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 121304712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).