methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate

C21H23FN2O5 — CID 175640994

IUPACmethyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(C)ccn(C3CCC(O)CC3)c2=O)cc1F
InChIInChI=1S/C21H23FN2O5/c1-12-9-10-24(14-4-6-15(25)7-5-14)20(27)18(12)19(26)23-13-3-8-16(17(22)11-13)21(28)29-2/h3,8-11,14-15,25H,4-7H2,1-2H3,(H,23,26)
InChIKeyYFTRANGDYGPGSC-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate

methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate (PubChem CID 175640994) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate
PubChem CID175640994
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Namemethyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2c(C)ccn(C3CCC(O)CC3)c2=O)cc1F
InChIInChI=1S/C21H23FN2O5/c1-12-9-10-24(14-4-6-15(25)7-5-14)20(27)18(12)19(26)23-13-3-8-16(17(22)11-13)21(28)29-2/h3,8-11,14-15,25H,4-7H2,1-2H3,(H,23,26)
InChIKeyYFTRANGDYGPGSC-UHFFFAOYSA-N
XLogP2.81
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate (CID 175640994) is methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(C)ccn(C3CCC(O)CC3)c2=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate?
The InChIKey is YFTRANGDYGPGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-12-9-10-24(14-4-6-15(25)7-5-14)20(27)18(12)19(26)23-13-3-8-16(17(22)11-13)21(28)29-2/h3,8-11,14-15,25H,4-7H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate?
methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate has a molecular weight of 402.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[1-(4-hydroxycyclohexyl)-4-methyl-2-oxopyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 175640994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).