1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

C31H42FN5O3 — CID 46225346

IUPAC1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)CO)CC3)C[C@H]2C1
InChIInChI=1S/C31H42FN5O3/c1-21-27(22(2)34-20-33-21)28(39)37-17-23-15-35(16-24(23)18-37)11-8-31(25-6-5-7-26(32)14-25)9-12-36(13-10-31)29(40)30(3,4)19-38/h5-7,14,20,23-24,38H,8-13,15-19H2,1-4H3/t23-,24+
InChIKeyRLODTORRZLMXLH-PSWAGMNNSA-N
MW551.71 g/mol
LogP3.21
Rot. Bonds7

About 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 46225346) has the molecular formula C31H42FN5O3 and a molecular weight of 551.71 g/mol. Its IUPAC name is 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID46225346
Molecular FormulaC31H42FN5O3
Molecular Weight551.71 g/mol
Exact Mass551.33
IUPAC Name1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)CO)CC3)C[C@H]2C1
InChIInChI=1S/C31H42FN5O3/c1-21-27(22(2)34-20-33-21)28(39)37-17-23-15-35(16-24(23)18-37)11-8-31(25-6-5-7-26(32)14-25)9-12-36(13-10-31)29(40)30(3,4)19-38/h5-7,14,20,23-24,38H,8-13,15-19H2,1-4H3/t23-,24+
InChIKeyRLODTORRZLMXLH-PSWAGMNNSA-N
XLogP3.21
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 46225346) is 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)CO)CC3)C[C@H]2C1.
What is the InChIKey of 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is RLODTORRZLMXLH-PSWAGMNNSA-N. The full InChI is InChI=1S/C31H42FN5O3/c1-21-27(22(2)34-20-33-21)28(39)37-17-23-15-35(16-24(23)18-37)11-8-31(25-6-5-7-26(32)14-25)9-12-36(13-10-31)29(40)30(3,4)19-38/h5-7,14,20,23-24,38H,8-13,15-19H2,1-4H3/t23-,24+.
What are the key properties of 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 551.71 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46225346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).