tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate

C20H22ClFN2O3 — CID 123996420

IUPACtert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2cccnc2)c1F
InChIInChI=1S/C20H22ClFN2O3/c1-5-15(24-19(26)27-20(2,3)4)13-8-9-14(21)16(17(13)22)18(25)12-7-6-10-23-11-12/h6-11,15H,5H2,1-4H3,(H,24,26)
InChIKeyFNMZAJLSOLAHRK-UHFFFAOYSA-N
MW392.86 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate

tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate (PubChem CID 123996420) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
PubChem CID123996420
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Nametert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2cccnc2)c1F
InChIInChI=1S/C20H22ClFN2O3/c1-5-15(24-19(26)27-20(2,3)4)13-8-9-14(21)16(17(13)22)18(25)12-7-6-10-23-11-12/h6-11,15H,5H2,1-4H3,(H,24,26)
InChIKeyFNMZAJLSOLAHRK-UHFFFAOYSA-N
XLogP5.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate (CID 123996420) is tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1ccc(Cl)c(C(=O)c2cccnc2)c1F.
What is the InChIKey of tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate?
The InChIKey is FNMZAJLSOLAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-5-15(24-19(26)27-20(2,3)4)13-8-9-14(21)16(17(13)22)18(25)12-7-6-10-23-11-12/h6-11,15H,5H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate?
tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate has a molecular weight of 392.86 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate is sourced from PubChem (CID 123996420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).