3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one

C29H36F3N5O2 — CID 90731565

IUPAC3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CCN(CC(=O)C(F)(F)F)CC3)CC2C1
InChIInChI=1S/C29H36F3N5O2/c1-20-26(21(2)34-19-33-20)27(39)37-16-22-14-36(15-23(22)17-37)13-10-28(24-6-4-3-5-7-24)8-11-35(12-9-28)18-25(38)29(30,31)32/h3-7,19,22-23H,8-18H2,1-2H3
InChIKeyRJUQQBXGWQDNKB-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.65
Rot. Bonds7

About 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one

3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 90731565) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one
PubChem CID90731565
Molecular FormulaC29H36F3N5O2
Molecular Weight543.63 g/mol
Exact Mass543.28
IUPAC Name3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CCN(CC(=O)C(F)(F)F)CC3)CC2C1
InChIInChI=1S/C29H36F3N5O2/c1-20-26(21(2)34-19-33-20)27(39)37-16-22-14-36(15-23(22)17-37)13-10-28(24-6-4-3-5-7-24)8-11-35(12-9-28)18-25(38)29(30,31)32/h3-7,19,22-23H,8-18H2,1-2H3
InChIKeyRJUQQBXGWQDNKB-UHFFFAOYSA-N
XLogP3.65
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

2-(3,3-difluorocyclobutyl)-N-((S)-3-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-(3-fluorophenyl)propyl)acetamide
CID 46888584
1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-4-(3-fluorophenyl)piperidin-1-yl)-2-methylpropan-1-one
CID 46225343
1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-4-(3-fluorophenyl)piperidin-1-yl)-2,2-dimethylpropan-1-one
CID 46225344
1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-4-(3-fluorophenyl)piperidin-1-yl)-3,3-dimethylbutan-1-one
CID 46225345
1-(4-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-4-(3-fluorophenyl)piperidin-1-yl)-3-hydroxy-2,2-dimethylpropan-1-one
CID 46225346
((3aR,6aS)-5-(2-(1-(cyclopentanecarbonyl)-3-phenylpyrrolidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(4,6-dimethylpyrimidin-5-yl)methanone
CID 46225348
2-cyclopentyl-1-(3-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-3-phenylazetidin-1-yl)ethanone
CID 46225350
((3aR,6aS)-5-(2-(1-(cyclopentanecarbonyl)-3-phenylazetidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(4,6-dimethylpyrimidin-5-yl)methanone
CID 46225394
(4,6-dimethylpyrimidin-5-yl)((3aR,6aS)-5-(2-(3-phenyl-1-(tetrahydrofuran-3-carbonyl)azetidin-3-yl)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)methanone
CID 46225395
1-(3-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-3-phenylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 46225428
1-(3-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-3-phenylazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 46225512
1-(3-(2-((3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethyl)-3-phenylazetidin-1-yl)-3-hydroxy-2,2-dimethylpropan-1-one
CID 46225513

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one (CID 90731565) is 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC3(c4ccccc4)CCN(CC(=O)C(F)(F)F)CC3)CC2C1.
What is the InChIKey of 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is RJUQQBXGWQDNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-20-26(21(2)34-19-33-20)27(39)37-16-22-14-36(15-23(22)17-37)13-10-28(24-6-4-3-5-7-24)8-11-35(12-9-28)18-25(38)29(30,31)32/h3-7,19,22-23H,8-18H2,1-2H3.
What are the key properties of 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one?
3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 543.63 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-phenylpiperidin-1-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 90731565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).