1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one

C21H37FN4O — CID 138645347

IUPAC1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESNC1CNC(C2CCCCC2)C(F)C1N1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C21H37FN4O/c22-19-20(16-5-2-1-3-6-16)24-13-17(23)21(19)25-11-8-15(9-12-25)14-26-10-4-7-18(26)27/h15-17,19-21,24H,1-14,23H2
InChIKeyZCTRQFMCNZNLJZ-UHFFFAOYSA-N
MW380.55 g/mol
LogP1.91
Rot. Bonds4

About 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 138645347) has the molecular formula C21H37FN4O and a molecular weight of 380.55 g/mol. Its IUPAC name is 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID138645347
Molecular FormulaC21H37FN4O
Molecular Weight380.55 g/mol
Exact Mass380.30
IUPAC Name1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESNC1CNC(C2CCCCC2)C(F)C1N1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C21H37FN4O/c22-19-20(16-5-2-1-3-6-16)24-13-17(23)21(19)25-11-8-15(9-12-25)14-26-10-4-7-18(26)27/h15-17,19-21,24H,1-14,23H2
InChIKeyZCTRQFMCNZNLJZ-UHFFFAOYSA-N
XLogP1.91
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one (CID 138645347) is 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one is NC1CNC(C2CCCCC2)C(F)C1N1CCC(CN2CCCC2=O)CC1.
What is the InChIKey of 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is ZCTRQFMCNZNLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN4O/c22-19-20(16-5-2-1-3-6-16)24-13-17(23)21(19)25-11-8-15(9-12-25)14-26-10-4-7-18(26)27/h15-17,19-21,24H,1-14,23H2.
What are the key properties of 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 380.55 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-amino-2-cyclohexyl-3-fluoropiperidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 138645347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).