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

C24H31Cl2F3N6OS — CID 145242274

IUPAC5-[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
SMILESCc1ncoc1-c1nnc(SCCCN2CC[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)n1C.Cl.Cl
InChIInChI=1S/C24H29F3N6OS.2ClH/c1-16-21(34-15-28-16)22-29-30-23(31(22)2)35-13-3-10-32-11-8-17-9-12-33(20(17)14-32)19-6-4-18(5-7-19)24(25,26)27;;/h4-7,15,17,20H,3,8-14H2,1-2H3;2*1H/t17-,20-;;/m1../s1
InChIKeyFFNQGFBRNYJQEV-FDCKWBIYSA-N
MW579.52 g/mol
LogP5.72
Rot. Bonds7

About 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

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 (PubChem CID 145242274) has the molecular formula C24H31Cl2F3N6OS and a molecular weight of 579.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID145242274
Molecular FormulaC24H31Cl2F3N6OS
Molecular Weight579.52 g/mol
Exact Mass578.16
IUPAC Name5-[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
SMILESCc1ncoc1-c1nnc(SCCCN2CC[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)n1C.Cl.Cl
InChIInChI=1S/C24H29F3N6OS.2ClH/c1-16-21(34-15-28-16)22-29-30-23(31(22)2)35-13-3-10-32-11-8-17-9-12-33(20(17)14-32)19-6-4-18(5-7-19)24(25,26)27;;/h4-7,15,17,20H,3,8-14H2,1-2H3;2*1H/t17-,20-;;/m1../s1
InChIKeyFFNQGFBRNYJQEV-FDCKWBIYSA-N
XLogP5.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 55.72
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncoc1-c1nnc(SCCCN2CC[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)n1C.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is FFNQGFBRNYJQEV-FDCKWBIYSA-N. The full InChI is InChI=1S/C24H29F3N6OS.2ClH/c1-16-21(34-15-28-16)22-29-30-23(31(22)2)35-13-3-10-32-11-8-17-9-12-33(20(17)14-32)19-6-4-18(5-7-19)24(25,26)27;;/h4-7,15,17,20H,3,8-14H2,1-2H3;2*1H/t17-,20-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 579.52 g/mol, XLogP of 5.72, 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,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 is sourced from PubChem (CID 145242274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).