4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione

C18H28Cl2FN3O2 — CID 153473314

IUPAC4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)C(=O)N(C2NCC(Cl)CC2F)CC(=O)N1CC1CCC(Cl)CC1
InChIInChI=1S/C18H28Cl2FN3O2/c1-18(2)17(26)23(16-14(21)7-13(20)8-22-16)10-15(25)24(18)9-11-3-5-12(19)6-4-11/h11-14,16,22H,3-10H2,1-2H3
InChIKeyFPEHVNZWVDBTJC-UHFFFAOYSA-N
MW408.35 g/mol
LogP2.50
Rot. Bonds3

About 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione

4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione (PubChem CID 153473314) has the molecular formula C18H28Cl2FN3O2 and a molecular weight of 408.35 g/mol. Its IUPAC name is 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione
PubChem CID153473314
Molecular FormulaC18H28Cl2FN3O2
Molecular Weight408.35 g/mol
Exact Mass407.15
IUPAC Name4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)C(=O)N(C2NCC(Cl)CC2F)CC(=O)N1CC1CCC(Cl)CC1
InChIInChI=1S/C18H28Cl2FN3O2/c1-18(2)17(26)23(16-14(21)7-13(20)8-22-16)10-15(25)24(18)9-11-3-5-12(19)6-4-11/h11-14,16,22H,3-10H2,1-2H3
InChIKeyFPEHVNZWVDBTJC-UHFFFAOYSA-N
XLogP2.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione?
The IUPAC name of 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione (CID 153473314) is 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione?
The canonical SMILES for 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione is CC1(C)C(=O)N(C2NCC(Cl)CC2F)CC(=O)N1CC1CCC(Cl)CC1.
What is the InChIKey of 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione?
The InChIKey is FPEHVNZWVDBTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2FN3O2/c1-18(2)17(26)23(16-14(21)7-13(20)8-22-16)10-15(25)24(18)9-11-3-5-12(19)6-4-11/h11-14,16,22H,3-10H2,1-2H3.
What are the key properties of 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione?
4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione has a molecular weight of 408.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3,3-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 153473314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).