5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

C24H29F3N6OS — CID 126566230

IUPAC5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)n1C
InChIInChI=1S/C24H29F3N6OS/c1-16-20(34-15-28-16)21-29-30-22(31(21)3)35-12-4-10-32-13-19-23(2,14-32)9-11-33(19)18-7-5-17(6-8-18)24(25,26)27/h5-8,15,19H,4,9-14H2,1-3H3/t19-,23+/m0/s1
InChIKeyWXONAUQOJIYGOV-WMZHIEFXSA-N
MW506.60 g/mol
LogP4.88
Rot. Bonds7

About 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 126566230) has the molecular formula C24H29F3N6OS and a molecular weight of 506.60 g/mol. Its IUPAC name is 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
PubChem CID126566230
Molecular FormulaC24H29F3N6OS
Molecular Weight506.60 g/mol
Exact Mass506.21
IUPAC Name5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)n1C
InChIInChI=1S/C24H29F3N6OS/c1-16-20(34-15-28-16)21-29-30-22(31(21)3)35-12-4-10-32-13-19-23(2,14-32)9-11-33(19)18-7-5-17(6-8-18)24(25,26)27/h5-8,15,19H,4,9-14H2,1-3H3/t19-,23+/m0/s1
InChIKeyWXONAUQOJIYGOV-WMZHIEFXSA-N
XLogP4.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole with MolForge

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Related Compounds

(3aR,6aR)-3a-methyl-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
CID 126565886
4-methyl-5-[4-methyl-5-[3-[(1R,5S)-6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 126566361
4-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 126565861
5-[5-[3-[(3aR,7aS)-1-[4-(trifluoromethyl)phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;dihydrochloride
CID 145242274
4-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 44626929
4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride
CID 44626934
4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 121304655
4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 159423096
4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 121315446
5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride
CID 162333790
(3aS,6aS)-3a-methyl-5-[3-[[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-phenyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
CID 126570455
4-methyl-5-[4-methyl-5-[3-[(1R)-1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 149278735

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The IUPAC name of 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 126566230) is 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The canonical SMILES for 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3N(c4ccc(C(F)(F)F)cc4)CC[C@]3(C)C2)n1C.
What is the InChIKey of 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
The InChIKey is WXONAUQOJIYGOV-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H29F3N6OS/c1-16-20(34-15-28-16)21-29-30-22(31(21)3)35-12-4-10-32-13-19-23(2,14-32)9-11-33(19)18-7-5-17(6-8-18)24(25,26)27/h5-8,15,19H,4,9-14H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?
5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 506.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(3aR,6aR)-3a-methyl-1-[4-(trifluoromethyl)phenyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 126566230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).