methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one

C30H40F3N3OS — CID 162165241

IUPACmethane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESC.Cc1ccc(N2CC3CN(CCC(=O)N4CCC[C@H](Cc5ccc(SC(F)(F)F)cc5)C4)CC3C2)cc1
InChIInChI=1S/C29H36F3N3OS.CH4/c1-21-4-8-26(9-5-21)35-19-24-17-33(18-25(24)20-35)14-12-28(36)34-13-2-3-23(16-34)15-22-6-10-27(11-7-22)37-29(30,31)32;/h4-11,23-25H,2-3,12-20H2,1H3;1H4/t23-,24?,25?;/m1./s1
InChIKeyZNAOLUNZWBBASQ-UGMYRCGCSA-N
MW547.73 g/mol
LogP6.48
Rot. Bonds7

About methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one

methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 162165241) has the molecular formula C30H40F3N3OS and a molecular weight of 547.73 g/mol. Its IUPAC name is methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Namemethane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
PubChem CID162165241
Molecular FormulaC30H40F3N3OS
Molecular Weight547.73 g/mol
Exact Mass547.28
IUPAC Namemethane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESC.Cc1ccc(N2CC3CN(CCC(=O)N4CCC[C@H](Cc5ccc(SC(F)(F)F)cc5)C4)CC3C2)cc1
InChIInChI=1S/C29H36F3N3OS.CH4/c1-21-4-8-26(9-5-21)35-19-24-17-33(18-25(24)20-35)14-12-28(36)34-13-2-3-23(16-34)15-22-6-10-27(11-7-22)37-29(30,31)32;/h4-11,23-25H,2-3,12-20H2,1H3;1H4/t23-,24?,25?;/m1./s1
InChIKeyZNAOLUNZWBBASQ-UGMYRCGCSA-N
XLogP6.48
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

4-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58576924
4-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58577233
3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576887
3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 58576556
4-[4-[(4-tert-butylphenyl)methyl]piperidin-1-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]butan-1-one
CID 58577127
3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58577198
2-amino-1-[3-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 166226482
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one;methane
CID 157304613
3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576761
3-[4-(4-methylphenyl)piperazin-1-yl]-1-[3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 70845384
3-[4-(4-methylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 58576829
1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 80660782

Frequently Asked Questions

What is the IUPAC name of methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one (CID 162165241) is methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one is C.Cc1ccc(N2CC3CN(CCC(=O)N4CCC[C@H](Cc5ccc(SC(F)(F)F)cc5)C4)CC3C2)cc1.
What is the InChIKey of methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is ZNAOLUNZWBBASQ-UGMYRCGCSA-N. The full InChI is InChI=1S/C29H36F3N3OS.CH4/c1-21-4-8-26(9-5-21)35-19-24-17-33(18-25(24)20-35)14-12-28(36)34-13-2-3-23(16-34)15-22-6-10-27(11-7-22)37-29(30,31)32;/h4-11,23-25H,2-3,12-20H2,1H3;1H4/t23-,24?,25?;/m1./s1.
What are the key properties of methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one?
methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 547.73 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 162165241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).