1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone

C105H194F5N23O12 — CID 159219143

IUPAC1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)C2CCOCC2)CC1.CC(C)N1CCN(C(=O)N2CC3COCC3C2)CC1.CC(C)N1CCN(C(=O)N2CCC(F)(F)CC2)CC1.CC(C)N1CCN(C(=O)N2CCC(O)CC2)CC1.CC(C)N1CCN(C(=O)N2CCCC(F)(F)C2)CC1.CC(C)N1CCN(C(=O)N2CCCC(F)C2)CC1.CC(C)N1CCN(C(=O)N2CCOCC2)CC1.CC1CCN(C(=O)N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C14H25N3O2.C14H27N3O.2C13H23F2N3O.C13H24FN3O.C13H25N3O2.C13H24N2O2.C12H23N3O2/c1-11(2)15-3-5-16(6-4-15)14(18)17-7-12-9-19-10-13(12)8-17;1-12(2)15-8-10-17(11-9-15)14(18)16-6-4-13(3)5-7-16;1-11(2)16-7-9-18(10-8-16)12(19)17-5-3-13(14,15)4-6-17;1-11(2)16-6-8-17(9-7-16)12(19)18-5-3-4-13(14,15)10-18;1-11(2)15-6-8-16(9-7-15)13(18)17-5-3-4-12(14)10-17;1-11(2)14-7-9-16(10-8-14)13(18)15-5-3-12(17)4-6-15;1-11(2)14-5-7-15(8-6-14)13(16)12-3-9-17-10-4-12;1-11(2)13-3-5-14(6-4-13)12(16)15-7-9-17-10-8-15/h11-13H,3-10H2,1-2H3;12-13H,4-11H2,1-3H3;2*11H,3-10H2,1-2H3;11-12H,3-10H2,1-2H3;11-12,17H,3-10H2,1-2H3;11-12H,3-10H2,1-2H3;11H,3-10H2,1-2H3
InChIKeyKRLOUYWMOVDUQR-UHFFFAOYSA-N
MW2065.85 g/mol
LogP9.89
Rot. Bonds9

About 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone

1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 159219143) has the molecular formula C105H194F5N23O12 and a molecular weight of 2065.85 g/mol. Its IUPAC name is 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID159219143
Molecular FormulaC105H194F5N23O12
Molecular Weight2065.85 g/mol
Exact Mass2064.52
IUPAC Name1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)C2CCOCC2)CC1.CC(C)N1CCN(C(=O)N2CC3COCC3C2)CC1.CC(C)N1CCN(C(=O)N2CCC(F)(F)CC2)CC1.CC(C)N1CCN(C(=O)N2CCC(O)CC2)CC1.CC(C)N1CCN(C(=O)N2CCCC(F)(F)C2)CC1.CC(C)N1CCN(C(=O)N2CCCC(F)C2)CC1.CC(C)N1CCN(C(=O)N2CCOCC2)CC1.CC1CCN(C(=O)N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C14H25N3O2.C14H27N3O.2C13H23F2N3O.C13H24FN3O.C13H25N3O2.C13H24N2O2.C12H23N3O2/c1-11(2)15-3-5-16(6-4-15)14(18)17-7-12-9-19-10-13(12)8-17;1-12(2)15-8-10-17(11-9-15)14(18)16-6-4-13(3)5-7-16;1-11(2)16-7-9-18(10-8-16)12(19)17-5-3-13(14,15)4-6-17;1-11(2)16-6-8-17(9-7-16)12(19)18-5-3-4-13(14,15)10-18;1-11(2)15-6-8-16(9-7-15)13(18)17-5-3-4-12(14)10-17;1-11(2)14-7-9-16(10-8-14)13(18)15-5-3-12(17)4-6-15;1-11(2)14-5-7-15(8-6-14)13(16)12-3-9-17-10-4-12;1-11(2)13-3-5-14(6-4-13)12(16)15-7-9-17-10-8-15/h11-13H,3-10H2,1-2H3;12-13H,4-11H2,1-3H3;2*11H,3-10H2,1-2H3;11-12H,3-10H2,1-2H3;11-12,17H,3-10H2,1-2H3;11-12H,3-10H2,1-2H3;11H,3-10H2,1-2H3
InChIKeyKRLOUYWMOVDUQR-UHFFFAOYSA-N
XLogP9.89
TPSA259.00 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002065.85
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone (CID 159219143) is 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)C2CCOCC2)CC1.CC(C)N1CCN(C(=O)N2CC3COCC3C2)CC1.CC(C)N1CCN(C(=O)N2CCC(F)(F)CC2)CC1.CC(C)N1CCN(C(=O)N2CCC(O)CC2)CC1.CC(C)N1CCN(C(=O)N2CCCC(F)(F)C2)CC1.CC(C)N1CCN(C(=O)N2CCCC(F)C2)CC1.CC(C)N1CCN(C(=O)N2CCOCC2)CC1.CC1CCN(C(=O)N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is KRLOUYWMOVDUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2.C14H27N3O.2C13H23F2N3O.C13H24FN3O.C13H25N3O2.C13H24N2O2.C12H23N3O2/c1-11(2)15-3-5-16(6-4-15)14(18)17-7-12-9-19-10-13(12)8-17;1-12(2)15-8-10-17(11-9-15)14(18)16-6-4-13(3)5-7-16;1-11(2)16-7-9-18(10-8-16)12(19)17-5-3-13(14,15)4-6-17;1-11(2)16-6-8-17(9-7-16)12(19)18-5-3-4-13(14,15)10-18;1-11(2)15-6-8-16(9-7-15)13(18)17-5-3-4-12(14)10-17;1-11(2)14-7-9-16(10-8-14)13(18)15-5-3-12(17)4-6-15;1-11(2)14-5-7-15(8-6-14)13(16)12-3-9-17-10-4-12;1-11(2)13-3-5-14(6-4-13)12(16)15-7-9-17-10-8-15/h11-13H,3-10H2,1-2H3;12-13H,4-11H2,1-3H3;2*11H,3-10H2,1-2H3;11-12H,3-10H2,1-2H3;11-12,17H,3-10H2,1-2H3;11-12H,3-10H2,1-2H3;11H,3-10H2,1-2H3.
What are the key properties of 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone?
1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 2065.85 g/mol, XLogP of 9.89, 9 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone;(3,3-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-fluoropiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-hydroxypiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;morpholin-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone;oxan-4-yl-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 159219143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).