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

C18H26Cl2F3N3O2 — CID 153473352

IUPAC4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione
SMILESCC1(C(F)F)C(=O)N(C2NCC(Cl)CC2F)CC(=O)N1CC1CCC(Cl)CC1
InChIInChI=1S/C18H26Cl2F3N3O2/c1-18(16(22)23)17(28)25(15-13(21)6-12(20)7-24-15)9-14(27)26(18)8-10-2-4-11(19)5-3-10/h10-13,15-16,24H,2-9H2,1H3
InChIKeyGDEWMGKIJBHOEY-UHFFFAOYSA-N
MW444.33 g/mol
LogP2.74
Rot. Bonds4

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

4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione (PubChem CID 153473352) has the molecular formula C18H26Cl2F3N3O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione
PubChem CID153473352
Molecular FormulaC18H26Cl2F3N3O2
Molecular Weight444.33 g/mol
Exact Mass443.14
IUPAC Name4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione
SMILESCC1(C(F)F)C(=O)N(C2NCC(Cl)CC2F)CC(=O)N1CC1CCC(Cl)CC1
InChIInChI=1S/C18H26Cl2F3N3O2/c1-18(16(22)23)17(28)25(15-13(21)6-12(20)7-24-15)9-14(27)26(18)8-10-2-4-11(19)5-3-10/h10-13,15-16,24H,2-9H2,1H3
InChIKeyGDEWMGKIJBHOEY-UHFFFAOYSA-N
XLogP2.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.74
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-(difluoromethyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione (CID 153473352) is 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione is CC1(C(F)F)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-(difluoromethyl)-3-methylpiperazine-2,5-dione?
The InChIKey is GDEWMGKIJBHOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2F3N3O2/c1-18(16(22)23)17(28)25(15-13(21)6-12(20)7-24-15)9-14(27)26(18)8-10-2-4-11(19)5-3-10/h10-13,15-16,24H,2-9H2,1H3.
What are the key properties of 4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione?
4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)-3-(difluoromethyl)-3-methylpiperazine-2,5-dione has a molecular weight of 444.33 g/mol, XLogP of 2.74, 4 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-(difluoromethyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 153473352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).