cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C26H35F2N3O2 — CID 123562239

IUPACcyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCCNC1CC(N2CC3=C(CN(C(=O)C4CCCCC4)C3)C2)COC1c1cc(F)ccc1F
InChIInChI=1S/C26H35F2N3O2/c1-2-29-24-11-21(16-33-25(24)22-10-20(27)8-9-23(22)28)30-12-18-14-31(15-19(18)13-30)26(32)17-6-4-3-5-7-17/h8-10,17,21,24-25,29H,2-7,11-16H2,1H3
InChIKeySFYMKQXHUQQEFN-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.81
Rot. Bonds5

About cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 123562239) has the molecular formula C26H35F2N3O2 and a molecular weight of 459.58 g/mol. Its IUPAC name is cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID123562239
Molecular FormulaC26H35F2N3O2
Molecular Weight459.58 g/mol
Exact Mass459.27
IUPAC Namecyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCCNC1CC(N2CC3=C(CN(C(=O)C4CCCCC4)C3)C2)COC1c1cc(F)ccc1F
InChIInChI=1S/C26H35F2N3O2/c1-2-29-24-11-21(16-33-25(24)22-10-20(27)8-9-23(22)28)30-12-18-14-31(15-19(18)13-30)26(32)17-6-4-3-5-7-17/h8-10,17,21,24-25,29H,2-7,11-16H2,1H3
InChIKeySFYMKQXHUQQEFN-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 123562239) is cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is CCNC1CC(N2CC3=C(CN(C(=O)C4CCCCC4)C3)C2)COC1c1cc(F)ccc1F.
What is the InChIKey of cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is SFYMKQXHUQQEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O2/c1-2-29-24-11-21(16-33-25(24)22-10-20(27)8-9-23(22)28)30-12-18-14-31(15-19(18)13-30)26(32)17-6-4-3-5-7-17/h8-10,17,21,24-25,29H,2-7,11-16H2,1H3.
What are the key properties of cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 459.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-[6-(2,5-difluorophenyl)-5-(ethylamino)oxan-3-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 123562239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).