tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H26ClFN2O3 — CID 166782273

IUPACtert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Oc1cccc(C2=CCN(C(=O)OC(C)(C)C)CC2)n1)c1ccc(Cl)cc1F
InChIInChI=1S/C23H26ClFN2O3/c1-15(18-9-8-17(24)14-19(18)25)29-21-7-5-6-20(26-21)16-10-12-27(13-11-16)22(28)30-23(2,3)4/h5-10,14-15H,11-13H2,1-4H3
InChIKeyRTSGSTUSPCMLRF-UHFFFAOYSA-N
MW432.92 g/mol
LogP6.04
Rot. Bonds4

About tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166782273) has the molecular formula C23H26ClFN2O3 and a molecular weight of 432.92 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID166782273
Molecular FormulaC23H26ClFN2O3
Molecular Weight432.92 g/mol
Exact Mass432.16
IUPAC Nametert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Oc1cccc(C2=CCN(C(=O)OC(C)(C)C)CC2)n1)c1ccc(Cl)cc1F
InChIInChI=1S/C23H26ClFN2O3/c1-15(18-9-8-17(24)14-19(18)25)29-21-7-5-6-20(26-21)16-10-12-27(13-11-16)22(28)30-23(2,3)4/h5-10,14-15H,11-13H2,1-4H3
InChIKeyRTSGSTUSPCMLRF-UHFFFAOYSA-N
XLogP6.04
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.92
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166782273) is tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(Oc1cccc(C2=CCN(C(=O)OC(C)(C)C)CC2)n1)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RTSGSTUSPCMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O3/c1-15(18-9-8-17(24)14-19(18)25)29-21-7-5-6-20(26-21)16-10-12-27(13-11-16)22(28)30-23(2,3)4/h5-10,14-15H,11-13H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 432.92 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166782273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).