1-methyl-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]piperidin-2-one

C25H32F3N5OS — CID 121304754

IUPAC1-methyl-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]piperidin-2-one
SMILESCN1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1=O
InChIInChI=1S/C25H32F3N5OS/c1-31-11-8-18(14-21(31)34)22-29-30-23(32(22)2)35-13-3-10-33-12-9-24(16-33)15-20(24)17-4-6-19(7-5-17)25(26,27)28/h4-7,18,20H,3,8-16H2,1-2H3/t18?,20-,24+/m1/s1
InChIKeyAWSNADYOKQXJRZ-BTNBVRMJSA-N
MW507.63 g/mol
LogP4.53
Rot. Bonds7

About 1-methyl-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]piperidin-2-one

1-methyl-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]piperidin-2-one (PubChem CID 121304754) has the molecular formula C25H32F3N5OS and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-methyl-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]piperidin-2-one.

Molecular Properties

Compound Name1-methyl-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]piperidin-2-one
PubChem CID121304754
Molecular FormulaC25H32F3N5OS
Molecular Weight507.63 g/mol
Exact Mass507.23
IUPAC Name1-methyl-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]piperidin-2-one
SMILESCN1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1=O
InChIInChI=1S/C25H32F3N5OS/c1-31-11-8-18(14-21(31)34)22-29-30-23(32(22)2)35-13-3-10-33-12-9-24(16-33)15-20(24)17-4-6-19(7-5-17)25(26,27)28/h4-7,18,20H,3,8-16H2,1-2H3/t18?,20-,24+/m1/s1
InChIKeyAWSNADYOKQXJRZ-BTNBVRMJSA-N
XLogP4.53
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
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 1-methyl-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]piperidin-2-one?
The IUPAC name of 1-methyl-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]piperidin-2-one (CID 121304754) is 1-methyl-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]piperidin-2-one.
What is the SMILES notation for 1-methyl-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]piperidin-2-one?
The canonical SMILES for 1-methyl-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]piperidin-2-one is CN1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1=O.
What is the InChIKey of 1-methyl-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]piperidin-2-one?
The InChIKey is AWSNADYOKQXJRZ-BTNBVRMJSA-N. The full InChI is InChI=1S/C25H32F3N5OS/c1-31-11-8-18(14-21(31)34)22-29-30-23(32(22)2)35-13-3-10-33-12-9-24(16-33)15-20(24)17-4-6-19(7-5-17)25(26,27)28/h4-7,18,20H,3,8-16H2,1-2H3/t18?,20-,24+/m1/s1.
What are the key properties of 1-methyl-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]piperidin-2-one?
1-methyl-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]piperidin-2-one has a molecular weight of 507.63 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-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]piperidin-2-one is sourced from PubChem (CID 121304754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).