(2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

C24H31F3N4O2 — CID 121315420

IUPAC(2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(OCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C24H31F3N4O2/c1-30-21(18-7-13-32-14-8-18)28-29-22(30)33-12-2-10-31-11-9-23(16-31)15-20(23)17-3-5-19(6-4-17)24(25,26)27/h3-6,18,20H,2,7-16H2,1H3/t20-,23-/m0/s1
InChIKeyDOLZXZZUKCBORH-REWPJTCUSA-N
MW464.53 g/mol
LogP4.38
Rot. Bonds7

About (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane

(2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 121315420) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID121315420
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Name(2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESCn1c(OCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCOCC1
InChIInChI=1S/C24H31F3N4O2/c1-30-21(18-7-13-32-14-8-18)28-29-22(30)33-12-2-10-31-11-9-23(16-31)15-20(23)17-3-5-19(6-4-17)24(25,26)27/h3-6,18,20H,2,7-16H2,1H3/t20-,23-/m0/s1
InChIKeyDOLZXZZUKCBORH-REWPJTCUSA-N
XLogP4.38
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane with MolForge

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Related Compounds

CID 121304417
CID 121304417
CID 121304500
CID 121304500
US10239870, Example 79
CID 121304407
US10239870, Example 295
CID 121304410
US10239870, Example 65
CID 121304571
US10239870, Example 300
CID 121304586
US10239870, Example 66
CID 121304615
US10239870, Example 299
CID 121304676
US10239870, Example 74
CID 121304691
US10239870, Example 75
CID 121304715
US10239870, Example 304
CID 132141065
US10239870, Example 62
CID 132153497

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane (CID 121315420) is (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is Cn1c(OCCCN2CC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCOCC1.
What is the InChIKey of (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is DOLZXZZUKCBORH-REWPJTCUSA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-30-21(18-7-13-32-14-8-18)28-29-22(30)33-12-2-10-31-11-9-23(16-31)15-20(23)17-3-5-19(6-4-17)24(25,26)27/h3-6,18,20H,2,7-16H2,1H3/t20-,23-/m0/s1.
What are the key properties of (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane?
(2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 464.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121315420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).