3-methoxy-1-[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-1-yl]propan-1-one

C28H38F3N5O2S — CID 121304468

IUPAC3-methoxy-1-[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-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1
InChIInChI=1S/C28H38F3N5O2S/c1-34-25(21-8-13-36(14-9-21)24(37)10-16-38-2)32-33-26(34)39-17-3-12-35-15-11-27(19-35)18-23(27)20-4-6-22(7-5-20)28(29,30)31/h4-7,21,23H,3,8-19H2,1-2H3/t23-,27+/m1/s1
InChIKeyIHJPCMRDCZSJMC-KCWPFWIISA-N
MW565.71 g/mol
LogP4.94
Rot. Bonds10

About 3-methoxy-1-[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-1-yl]propan-1-one

3-methoxy-1-[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-1-yl]propan-1-one (PubChem CID 121304468) has the molecular formula C28H38F3N5O2S and a molecular weight of 565.71 g/mol. Its IUPAC name is 3-methoxy-1-[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-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[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-1-yl]propan-1-one
PubChem CID121304468
Molecular FormulaC28H38F3N5O2S
Molecular Weight565.71 g/mol
Exact Mass565.27
IUPAC Name3-methoxy-1-[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-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1
InChIInChI=1S/C28H38F3N5O2S/c1-34-25(21-8-13-36(14-9-21)24(37)10-16-38-2)32-33-26(34)39-17-3-12-35-15-11-27(19-35)18-23(27)20-4-6-22(7-5-20)28(29,30)31/h4-7,21,23H,3,8-19H2,1-2H3/t23-,27+/m1/s1
InChIKeyIHJPCMRDCZSJMC-KCWPFWIISA-N
XLogP4.94
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methoxy-1-[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-1-yl]propan-1-one with MolForge

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Related Compounds

CID 121304437
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CID 121304417
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CID 121304467
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CID 121304500
CID 121304574
CID 121304574
US10239870, Example 112
CID 121304598
CID 121304685
CID 121304685
CID 121304754
CID 121304754
US10239870, Example 79
CID 121304407
US10239870, Example 93
CID 121304543
US10239870, Example 92
CID 121304743
US10239870, Example 89
CID 132153505

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[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-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[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-1-yl]propan-1-one (CID 121304468) is 3-methoxy-1-[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-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[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-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[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-1-yl]propan-1-one is COCCC(=O)N1CCC(c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)CC1.
What is the InChIKey of 3-methoxy-1-[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-1-yl]propan-1-one?
The InChIKey is IHJPCMRDCZSJMC-KCWPFWIISA-N. The full InChI is InChI=1S/C28H38F3N5O2S/c1-34-25(21-8-13-36(14-9-21)24(37)10-16-38-2)32-33-26(34)39-17-3-12-35-15-11-27(19-35)18-23(27)20-4-6-22(7-5-20)28(29,30)31/h4-7,21,23H,3,8-19H2,1-2H3/t23-,27+/m1/s1.
What are the key properties of 3-methoxy-1-[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-1-yl]propan-1-one?
3-methoxy-1-[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-1-yl]propan-1-one has a molecular weight of 565.71 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[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-1-yl]propan-1-one is sourced from PubChem (CID 121304468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).