tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate

C22H26ClFN2O3 — CID 67034552

IUPACtert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCOCC1)c1cccc(-c2cc(F)ncc2Cl)c1
InChIInChI=1S/C22H26ClFN2O3/c1-22(2,3)29-21(27)26(14-15-7-9-28-10-8-15)17-6-4-5-16(11-17)18-12-20(24)25-13-19(18)23/h4-6,11-13,15H,7-10,14H2,1-3H3
InChIKeyOOSVQJDBSTXLPR-UHFFFAOYSA-N
MW420.91 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate

tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate (PubChem CID 67034552) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate
PubChem CID67034552
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Nametert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCOCC1)c1cccc(-c2cc(F)ncc2Cl)c1
InChIInChI=1S/C22H26ClFN2O3/c1-22(2,3)29-21(27)26(14-15-7-9-28-10-8-15)17-6-4-5-16(11-17)18-12-20(24)25-13-19(18)23/h4-6,11-13,15H,7-10,14H2,1-3H3
InChIKeyOOSVQJDBSTXLPR-UHFFFAOYSA-N
XLogP5.71
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate (CID 67034552) is tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CCOCC1)c1cccc(-c2cc(F)ncc2Cl)c1.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate?
The InChIKey is OOSVQJDBSTXLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-22(2,3)29-21(27)26(14-15-7-9-28-10-8-15)17-6-4-5-16(11-17)18-12-20(24)25-13-19(18)23/h4-6,11-13,15H,7-10,14H2,1-3H3.
What are the key properties of tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate?
tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate has a molecular weight of 420.91 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)phenyl]-N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 67034552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).