tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate

C23H23FN2O2 — CID 46901779

IUPACtert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIInChI=1S/C23H23FN2O2/c1-23(2,3)28-22(27)26-21-9-8-19(15-20(21)24)18-6-4-16(5-7-18)14-17-10-12-25-13-11-17/h4-13,15H,14H2,1-3H3,(H,26,27)
InChIKeyHFWJKNRNBYZHCT-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.83
Rot. Bonds4

About tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate

tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate (PubChem CID 46901779) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate
PubChem CID46901779
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Nametert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIInChI=1S/C23H23FN2O2/c1-23(2,3)28-22(27)26-21-9-8-19(15-20(21)24)18-6-4-16(5-7-18)14-17-10-12-25-13-11-17/h4-13,15H,14H2,1-3H3,(H,26,27)
InChIKeyHFWJKNRNBYZHCT-UHFFFAOYSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate (CID 46901779) is tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate?
The InChIKey is HFWJKNRNBYZHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-23(2,3)28-22(27)26-21-9-8-19(15-20(21)24)18-6-4-16(5-7-18)14-17-10-12-25-13-11-17/h4-13,15H,14H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate?
tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate has a molecular weight of 378.45 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)phenyl]phenyl]carbamate is sourced from PubChem (CID 46901779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).