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

C23H24Cl2F2N2O3 — CID 10152116

IUPACtert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C23H24Cl2F2N2O3/c1-23(2,3)32-22(31)28-16-10-17(24)21(18(25)11-16)29-12-13(4-7-20(29)30)8-14-5-6-15(26)9-19(14)27/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,28,31)
InChIKeyVKRNWSWYUPGTAX-UHFFFAOYSA-N
MW485.36 g/mol
LogP6.60
Rot. Bonds4

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

tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate (PubChem CID 10152116) has the molecular formula C23H24Cl2F2N2O3 and a molecular weight of 485.36 g/mol. Its IUPAC name is tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
PubChem CID10152116
Molecular FormulaC23H24Cl2F2N2O3
Molecular Weight485.36 g/mol
Exact Mass484.11
IUPAC Nametert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1
InChIInChI=1S/C23H24Cl2F2N2O3/c1-23(2,3)32-22(31)28-16-10-17(24)21(18(25)11-16)29-12-13(4-7-20(29)30)8-14-5-6-15(26)9-19(14)27/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,28,31)
InChIKeyVKRNWSWYUPGTAX-UHFFFAOYSA-N
XLogP6.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.36
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate (CID 10152116) is tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The InChIKey is VKRNWSWYUPGTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F2N2O3/c1-23(2,3)32-22(31)28-16-10-17(24)21(18(25)11-16)29-12-13(4-7-20(29)30)8-14-5-6-15(26)9-19(14)27/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate has a molecular weight of 485.36 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-dichloro-4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 10152116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).