1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C29H34F3N5O2 — CID 87503284

IUPAC1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1ncnc(C)c1C(=O)N1C=C2CN(CCC(c3ccccc3)C3CCN(C(=O)C(F)(F)F)CC3)CC2C1
InChIInChI=1S/C29H34F3N5O2/c1-19-26(20(2)34-18-33-19)27(38)37-16-23-14-35(15-24(23)17-37)11-10-25(21-6-4-3-5-7-21)22-8-12-36(13-9-22)28(39)29(30,31)32/h3-7,16,18,22,24-25H,8-15,17H2,1-2H3
InChIKeyGNMKPDZAOWZTDK-UHFFFAOYSA-N
MW541.62 g/mol
LogP4.34
Rot. Bonds6

About 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 87503284) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID87503284
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC Name1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1ncnc(C)c1C(=O)N1C=C2CN(CCC(c3ccccc3)C3CCN(C(=O)C(F)(F)F)CC3)CC2C1
InChIInChI=1S/C29H34F3N5O2/c1-19-26(20(2)34-18-33-19)27(38)37-16-23-14-35(15-24(23)17-37)11-10-25(21-6-4-3-5-7-21)22-8-12-36(13-9-22)28(39)29(30,31)32/h3-7,16,18,22,24-25H,8-15,17H2,1-2H3
InChIKeyGNMKPDZAOWZTDK-UHFFFAOYSA-N
XLogP4.34
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 87503284) is 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone is Cc1ncnc(C)c1C(=O)N1C=C2CN(CCC(c3ccccc3)C3CCN(C(=O)C(F)(F)F)CC3)CC2C1.
What is the InChIKey of 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is GNMKPDZAOWZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-19-26(20(2)34-18-33-19)27(38)37-16-23-14-35(15-24(23)17-37)11-10-25(21-6-4-3-5-7-21)22-8-12-36(13-9-22)28(39)29(30,31)32/h3-7,16,18,22,24-25H,8-15,17H2,1-2H3.
What are the key properties of 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 541.62 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87503284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).