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

C23H25ClF2N2O3 — CID 10151558

IUPACtert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c1
InChIInChI=1S/C23H25ClF2N2O3/c1-23(2,3)31-22(30)27-17-7-8-18(24)20(12-17)28-13-14(4-9-21(28)29)10-15-5-6-16(25)11-19(15)26/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,27,30)
InChIKeyMAOAUMCBWZDOAB-UHFFFAOYSA-N
MW450.91 g/mol
LogP5.95
Rot. Bonds4

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

tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate (PubChem CID 10151558) has the molecular formula C23H25ClF2N2O3 and a molecular weight of 450.91 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
PubChem CID10151558
Molecular FormulaC23H25ClF2N2O3
Molecular Weight450.91 g/mol
Exact Mass450.15
IUPAC Nametert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c1
InChIInChI=1S/C23H25ClF2N2O3/c1-23(2,3)31-22(30)27-17-7-8-18(24)20(12-17)28-13-14(4-9-21(28)29)10-15-5-6-16(25)11-19(15)26/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,27,30)
InChIKeyMAOAUMCBWZDOAB-UHFFFAOYSA-N
XLogP5.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.91
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate (CID 10151558) is tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c1.
What is the InChIKey of tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
The InChIKey is MAOAUMCBWZDOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N2O3/c1-23(2,3)31-22(30)27-17-7-8-18(24)20(12-17)28-13-14(4-9-21(28)29)10-15-5-6-16(25)11-19(15)26/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate?
tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate has a molecular weight of 450.91 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 10151558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).