2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide

C20H24F3N3O2 — CID 50942807

IUPAC2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide
SMILESNC(=O)c1ccc(F)c2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIInChI=1S/C20H24F3N3O2/c21-16-2-1-14(18(24)27)17-15(16)11-26(19(17)28)13-5-9-25(10-6-13)12-3-7-20(22,23)8-4-12/h1-2,12-13H,3-11H2,(H2,24,27)
InChIKeyMSLJBNUZYHPJBH-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.92
Rot. Bonds3

About 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide

2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 50942807) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide
PubChem CID50942807
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide
SMILESNC(=O)c1ccc(F)c2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIInChI=1S/C20H24F3N3O2/c21-16-2-1-14(18(24)27)17-15(16)11-26(19(17)28)13-5-9-25(10-6-13)12-3-7-20(22,23)8-4-12/h1-2,12-13H,3-11H2,(H2,24,27)
InChIKeyMSLJBNUZYHPJBH-UHFFFAOYSA-N
XLogP2.92
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide (CID 50942807) is 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide is NC(=O)c1ccc(F)c2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2.
What is the InChIKey of 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is MSLJBNUZYHPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c21-16-2-1-14(18(24)27)17-15(16)11-26(19(17)28)13-5-9-25(10-6-13)12-3-7-20(22,23)8-4-12/h1-2,12-13H,3-11H2,(H2,24,27).
What are the key properties of 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide?
2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50942807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).