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

C27H36F3N5OS — CID 121304598

IUPACN-[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
SMILESCC(=O)NC1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1
InChIInChI=1S/C27H36F3N5OS/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)/t20?,22?,23-,26+/m1/s1
InChIKeyQDBPUGDJXGIOJW-HFYIJGDASA-N
MW535.68 g/mol
LogP5.36
Rot. Bonds8

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

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 (PubChem CID 121304598) has the molecular formula C27H36F3N5OS and a molecular weight of 535.68 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.

Molecular Properties

Compound NameN-[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
PubChem CID121304598
Molecular FormulaC27H36F3N5OS
Molecular Weight535.68 g/mol
Exact Mass535.26
IUPAC NameN-[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
SMILESCC(=O)NC1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1
InChIInChI=1S/C27H36F3N5OS/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)/t20?,22?,23-,26+/m1/s1
InChIKeyQDBPUGDJXGIOJW-HFYIJGDASA-N
XLogP5.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 121304598) 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.
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?
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 is CC(=O)NC1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1.
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?
The InChIKey is QDBPUGDJXGIOJW-HFYIJGDASA-N. The full InChI is InChI=1S/C27H36F3N5OS/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)/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?
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 has a molecular weight of 535.68 g/mol, XLogP of 5.36, 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 is sourced from PubChem (CID 121304598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).