methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate

C20H18Cl2F2N2O3 — CID 10310372

IUPACmethyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C20H18Cl2F2N2O3/c1-29-20(28)25-14-8-15(21)19(16(22)9-14)26-10-11(2-5-18(26)27)6-12-3-4-13(23)7-17(12)24/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,25,28)
InChIKeyFZRZOHLDAQXVHL-UHFFFAOYSA-N
MW443.28 g/mol
LogP5.44
Rot. Bonds4

About methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate

methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate (PubChem CID 10310372) has the molecular formula C20H18Cl2F2N2O3 and a molecular weight of 443.28 g/mol. Its IUPAC name is methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
PubChem CID10310372
Molecular FormulaC20H18Cl2F2N2O3
Molecular Weight443.28 g/mol
Exact Mass442.07
IUPAC Namemethyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C20H18Cl2F2N2O3/c1-29-20(28)25-14-8-15(21)19(16(22)9-14)26-10-11(2-5-18(26)27)6-12-3-4-13(23)7-17(12)24/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,25,28)
InChIKeyFZRZOHLDAQXVHL-UHFFFAOYSA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.28
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The IUPAC name of methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate (CID 10310372) is methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate is COC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The InChIKey is FZRZOHLDAQXVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N2O3/c1-29-20(28)25-14-8-15(21)19(16(22)9-14)26-10-11(2-5-18(26)27)6-12-3-4-13(23)7-17(12)24/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,25,28).
What are the key properties of methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate has a molecular weight of 443.28 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 10310372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).