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

C22H25ClF2N2O3 — CID 67033583

IUPACtert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCOCC1)c1ccc(F)c(-c2cc(F)ncc2Cl)c1
InChIInChI=1S/C22H25ClF2N2O3/c1-22(2,3)30-21(28)27(13-14-6-8-29-9-7-14)15-4-5-19(24)17(10-15)16-11-20(25)26-12-18(16)23/h4-5,10-12,14H,6-9,13H2,1-3H3
InChIKeyNCOSQRNCTSSNFE-UHFFFAOYSA-N
MW438.90 g/mol
LogP5.85
Rot. Bonds4

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

tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate (PubChem CID 67033583) has the molecular formula C22H25ClF2N2O3 and a molecular weight of 438.90 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate
PubChem CID67033583
Molecular FormulaC22H25ClF2N2O3
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Nametert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCOCC1)c1ccc(F)c(-c2cc(F)ncc2Cl)c1
InChIInChI=1S/C22H25ClF2N2O3/c1-22(2,3)30-21(28)27(13-14-6-8-29-9-7-14)15-4-5-19(24)17(10-15)16-11-20(25)26-12-18(16)23/h4-5,10-12,14H,6-9,13H2,1-3H3
InChIKeyNCOSQRNCTSSNFE-UHFFFAOYSA-N
XLogP5.85
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate (CID 67033583) is tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CCOCC1)c1ccc(F)c(-c2cc(F)ncc2Cl)c1.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate?
The InChIKey is NCOSQRNCTSSNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O3/c1-22(2,3)30-21(28)27(13-14-6-8-29-9-7-14)15-4-5-19(24)17(10-15)16-11-20(25)26-12-18(16)23/h4-5,10-12,14H,6-9,13H2,1-3H3.
What are the key properties of tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate?
tert-butyl N-[3-(5-chloro-2-fluoro-4-pyridinyl)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate has a molecular weight of 438.90 g/mol, XLogP of 5.85, 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)-4-fluorophenyl]-N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 67033583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).