tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate

C22H31F2N3O4 — CID 121449046

IUPACtert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate
SMILESCC(CC(=O)CCNC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H31F2N3O4/c1-15(13-17(28)7-8-25-21(30)31-22(2,3)4)20(29)27-11-9-26(10-12-27)16-5-6-18(23)19(24)14-16/h5-6,14-15H,7-13H2,1-4H3,(H,25,30)
InChIKeyWLZCPLCBIVQADT-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate

tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate (PubChem CID 121449046) has the molecular formula C22H31F2N3O4 and a molecular weight of 439.50 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate
PubChem CID121449046
Molecular FormulaC22H31F2N3O4
Molecular Weight439.50 g/mol
Exact Mass439.23
IUPAC Nametert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate
SMILESCC(CC(=O)CCNC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H31F2N3O4/c1-15(13-17(28)7-8-25-21(30)31-22(2,3)4)20(29)27-11-9-26(10-12-27)16-5-6-18(23)19(24)14-16/h5-6,14-15H,7-13H2,1-4H3,(H,25,30)
InChIKeyWLZCPLCBIVQADT-UHFFFAOYSA-N
XLogP3.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate (CID 121449046) is tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate is CC(CC(=O)CCNC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate?
The InChIKey is WLZCPLCBIVQADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O4/c1-15(13-17(28)7-8-25-21(30)31-22(2,3)4)20(29)27-11-9-26(10-12-27)16-5-6-18(23)19(24)14-16/h5-6,14-15H,7-13H2,1-4H3,(H,25,30).
What are the key properties of tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate?
tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate has a molecular weight of 439.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(3,4-difluorophenyl)piperazin-1-yl]-5-methyl-3,6-dioxohexyl]carbamate is sourced from PubChem (CID 121449046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).