tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate

C20H27F2N3O2 — CID 18353383

IUPACtert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCC(C#N)(c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H27F2N3O2/c1-19(2,3)27-18(26)24-9-4-10-25-11-7-20(14-23,8-12-25)16-6-5-15(21)13-17(16)22/h5-6,13H,4,7-12H2,1-3H3,(H,24,26)
InChIKeyUDGOFIBGIZJCIS-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate (PubChem CID 18353383) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate
PubChem CID18353383
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Nametert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCC(C#N)(c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H27F2N3O2/c1-19(2,3)27-18(26)24-9-4-10-25-11-7-20(14-23,8-12-25)16-6-5-15(21)13-17(16)22/h5-6,13H,4,7-12H2,1-3H3,(H,24,26)
InChIKeyUDGOFIBGIZJCIS-UHFFFAOYSA-N
XLogP3.74
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate (CID 18353383) is tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCC(C#N)(c2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate?
The InChIKey is UDGOFIBGIZJCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-19(2,3)27-18(26)24-9-4-10-25-11-7-20(14-23,8-12-25)16-6-5-15(21)13-17(16)22/h5-6,13H,4,7-12H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate has a molecular weight of 379.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-cyano-4-(2,4-difluorophenyl)piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 18353383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).