5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate

C27H32F4N2O6 — CID 156565859

IUPAC5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1.COc1cc(C(=O)O)ncc1C1CCC(F)(F)CC1
InChIInChI=1S/C14H17F2NO3.C13H15F2NO3/c1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9;1-19-11-6-10(12(17)18)16-7-9(11)8-2-4-13(14,15)5-3-8/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3,(H,17,18)
InChIKeyXKLIUDOGMPKTHA-UHFFFAOYSA-N
MW556.55 g/mol
LogP6.25
Rot. Bonds6

About 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate

5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate (PubChem CID 156565859) has the molecular formula C27H32F4N2O6 and a molecular weight of 556.55 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
PubChem CID156565859
Molecular FormulaC27H32F4N2O6
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC Name5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1.COc1cc(C(=O)O)ncc1C1CCC(F)(F)CC1
InChIInChI=1S/C14H17F2NO3.C13H15F2NO3/c1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9;1-19-11-6-10(12(17)18)16-7-9(11)8-2-4-13(14,15)5-3-8/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3,(H,17,18)
InChIKeyXKLIUDOGMPKTHA-UHFFFAOYSA-N
XLogP6.25
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The IUPAC name of 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate (CID 156565859) is 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate is COC(=O)c1cc(OC)c(C2CCC(F)(F)CC2)cn1.COc1cc(C(=O)O)ncc1C1CCC(F)(F)CC1.
What is the InChIKey of 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
The InChIKey is XKLIUDOGMPKTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3.C13H15F2NO3/c1-19-12-7-11(13(18)20-2)17-8-10(12)9-3-5-14(15,16)6-4-9;1-19-11-6-10(12(17)18)16-7-9(11)8-2-4-13(14,15)5-3-8/h7-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate?
5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate has a molecular weight of 556.55 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate is sourced from PubChem (CID 156565859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).