5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

C30H32F3N5OS — CID 145071955

IUPAC5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESC=C/C=C(\C=C)Oc1ccc(-c2nnc(SCCCN3CCC4(CC4c4ccc(C(F)(F)F)cc4)C3)n2C)cn1
InChIInChI=1S/C30H32F3N5OS/c1-4-7-24(5-2)39-26-13-10-22(19-34-26)27-35-36-28(37(27)3)40-17-6-15-38-16-14-29(20-38)18-25(29)21-8-11-23(12-9-21)30(31,32)33/h4-5,7-13,19,25H,1-2,6,14-18,20H2,3H3/b24-7+
InChIKeyCDLFJDJQAABGNM-HCBMXOAHSA-N
MW567.68 g/mol
LogP6.89
Rot. Bonds11

About 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 145071955) has the molecular formula C30H32F3N5OS and a molecular weight of 567.68 g/mol. Its IUPAC name is 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID145071955
Molecular FormulaC30H32F3N5OS
Molecular Weight567.68 g/mol
Exact Mass567.23
IUPAC Name5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESC=C/C=C(\C=C)Oc1ccc(-c2nnc(SCCCN3CCC4(CC4c4ccc(C(F)(F)F)cc4)C3)n2C)cn1
InChIInChI=1S/C30H32F3N5OS/c1-4-7-24(5-2)39-26-13-10-22(19-34-26)27-35-36-28(37(27)3)40-17-6-15-38-16-14-29(20-38)18-25(29)21-8-11-23(12-9-21)30(31,32)33/h4-5,7-13,19,25H,1-2,6,14-18,20H2,3H3/b24-7+
InChIKeyCDLFJDJQAABGNM-HCBMXOAHSA-N
XLogP6.89
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 145071955) is 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is C=C/C=C(\C=C)Oc1ccc(-c2nnc(SCCCN3CCC4(CC4c4ccc(C(F)(F)F)cc4)C3)n2C)cn1.
What is the InChIKey of 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is CDLFJDJQAABGNM-HCBMXOAHSA-N. The full InChI is InChI=1S/C30H32F3N5OS/c1-4-7-24(5-2)39-26-13-10-22(19-34-26)27-35-36-28(37(27)3)40-17-6-15-38-16-14-29(20-38)18-25(29)21-8-11-23(12-9-21)30(31,32)33/h4-5,7-13,19,25H,1-2,6,14-18,20H2,3H3/b24-7+.
What are the key properties of 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 567.68 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 145071955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).