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

C25H34F3N5O — CID 126535084

IUPAC(3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(CCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1C1CCOCC1
InChIInChI=1S/C25H34F3N5O/c1-31-23(29-30-24(31)18-10-14-34-15-11-18)4-2-3-12-32-16-19-9-13-33(22(19)17-32)21-7-5-20(6-8-21)25(26,27)28/h5-8,18-19,22H,2-4,9-17H2,1H3/t19-,22+/m0/s1
InChIKeyIRDGCSMAHBCDAT-SIKLNZKXSA-N
MW477.58 g/mol
LogP4.26
Rot. Bonds7

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

(3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126535084) has the molecular formula C25H34F3N5O and a molecular weight of 477.58 g/mol. Its IUPAC name is (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126535084
Molecular FormulaC25H34F3N5O
Molecular Weight477.58 g/mol
Exact Mass477.27
IUPAC Name(3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(CCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1C1CCOCC1
InChIInChI=1S/C25H34F3N5O/c1-31-23(29-30-24(31)18-10-14-34-15-11-18)4-2-3-12-32-16-19-9-13-33(22(19)17-32)21-7-5-20(6-8-21)25(26,27)28/h5-8,18-19,22H,2-4,9-17H2,1H3/t19-,22+/m0/s1
InChIKeyIRDGCSMAHBCDAT-SIKLNZKXSA-N
XLogP4.26
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-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
CID 126533810
CID 126533810
CID 126534182
CID 126534182
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 59
CID 126534020
US10273244, Example 44
CID 126534174
US10273244, Example 60
CID 126565818
US10273244, Example 219
CID 126533468
US10273244, Example 212
CID 126533576
US10273244, Example 34
CID 126533984
US10273244, Example 71
CID 126534076
US10273244, Example 54
CID 126534116

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126535084) is (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(CCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1C1CCOCC1.
What is the InChIKey of (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is IRDGCSMAHBCDAT-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H34F3N5O/c1-31-23(29-30-24(31)18-10-14-34-15-11-18)4-2-3-12-32-16-19-9-13-33(22(19)17-32)21-7-5-20(6-8-21)25(26,27)28/h5-8,18-19,22H,2-4,9-17H2,1H3/t19-,22+/m0/s1.
What are the key properties of (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 477.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[4-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126535084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).