5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C24H32F3N5O2 — CID 126533576

IUPAC5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(OCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCOCC1
InChIInChI=1S/C24H32F3N5O2/c1-30-22(17-8-13-33-14-9-17)28-29-23(30)34-12-2-10-31-15-18-7-11-32(21(18)16-31)20-5-3-19(4-6-20)24(25,26)27/h3-6,17-18,21H,2,7-16H2,1H3
InChIKeyNQWKDRVBJLVQDS-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.71
Rot. Bonds7

About 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126533576) has the molecular formula C24H32F3N5O2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126533576
Molecular FormulaC24H32F3N5O2
Molecular Weight479.55 g/mol
Exact Mass479.25
IUPAC Name5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(OCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCOCC1
InChIInChI=1S/C24H32F3N5O2/c1-30-22(17-8-13-33-14-9-17)28-29-23(30)34-12-2-10-31-15-18-7-11-32(21(18)16-31)20-5-3-19(4-6-20)24(25,26)27/h3-6,17-18,21H,2,7-16H2,1H3
InChIKeyNQWKDRVBJLVQDS-UHFFFAOYSA-N
XLogP3.71
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

1-(4-Fluorophenyl)-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533669
5-[3-[[4-Methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126533969
US10273244, Example 44
CID 126534174
US10273244, Example 34
CID 126533984
US10273244, Example 71
CID 126534076
US10273244, Example 213
CID 126534925
US10273244, Example 216
CID 126535084
US10273244, Example 76
CID 126565821
US10273244, Example 78
CID 126565823
US10273244, Example 77
CID 126565874
US10273244, Example 79
CID 126565876
US10273244, Example 35
CID 135297052

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126533576) is 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(OCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1C1CCOCC1.
What is the InChIKey of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is NQWKDRVBJLVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O2/c1-30-22(17-8-13-33-14-9-17)28-29-23(30)34-12-2-10-31-15-18-7-11-32(21(18)16-31)20-5-3-19(4-6-20)24(25,26)27/h3-6,17-18,21H,2,7-16H2,1H3.
What are the key properties of 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 479.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]oxy]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126533576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).