tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C24H28F2N2O5S — CID 56959977

IUPACtert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(COc2c(F)cc(S(C)(=O)=O)cc2F)nc1
InChIInChI=1S/C24H28F2N2O5S/c1-15-13-28(23(29)33-24(2,3)4)9-8-19(15)16-6-7-17(27-12-16)14-32-22-20(25)10-18(11-21(22)26)34(5,30)31/h6-8,10-12,15H,9,13-14H2,1-5H3
InChIKeyZDOSQZNAZLTRHB-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 56959977) has the molecular formula C24H28F2N2O5S and a molecular weight of 494.56 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID56959977
Molecular FormulaC24H28F2N2O5S
Molecular Weight494.56 g/mol
Exact Mass494.17
IUPAC Nametert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(COc2c(F)cc(S(C)(=O)=O)cc2F)nc1
InChIInChI=1S/C24H28F2N2O5S/c1-15-13-28(23(29)33-24(2,3)4)9-8-19(15)16-6-7-17(27-12-16)14-32-22-20(25)10-18(11-21(22)26)34(5,30)31/h6-8,10-12,15H,9,13-14H2,1-5H3
InChIKeyZDOSQZNAZLTRHB-UHFFFAOYSA-N
XLogP4.61
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 56959977) is tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(COc2c(F)cc(S(C)(=O)=O)cc2F)nc1.
What is the InChIKey of tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZDOSQZNAZLTRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O5S/c1-15-13-28(23(29)33-24(2,3)4)9-8-19(15)16-6-7-17(27-12-16)14-32-22-20(25)10-18(11-21(22)26)34(5,30)31/h6-8,10-12,15H,9,13-14H2,1-5H3.
What are the key properties of tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(2,6-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 56959977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).