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

C21H27FN4O2 — CID 18326611

IUPACtert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCC(C#N)(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C21H27FN4O2/c1-20(2,3)28-19(27)25-9-4-10-26-11-7-21(15-24,8-12-26)18-6-5-17(22)13-16(18)14-23/h5-6,13H,4,7-12H2,1-3H3,(H,25,27)
InChIKeyFPNZTIZPDXILDM-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.47
Rot. Bonds5

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

tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate (PubChem CID 18326611) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate
PubChem CID18326611
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Nametert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1CCC(C#N)(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C21H27FN4O2/c1-20(2,3)28-19(27)25-9-4-10-26-11-7-21(15-24,8-12-26)18-6-5-17(22)13-16(18)14-23/h5-6,13H,4,7-12H2,1-3H3,(H,25,27)
InChIKeyFPNZTIZPDXILDM-UHFFFAOYSA-N
XLogP3.47
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate (CID 18326611) is tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1CCC(C#N)(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate?
The InChIKey is FPNZTIZPDXILDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-20(2,3)28-19(27)25-9-4-10-26-11-7-21(15-24,8-12-26)18-6-5-17(22)13-16(18)14-23/h5-6,13H,4,7-12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate has a molecular weight of 386.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 18326611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).