1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid

C21H30F2N2O4 — CID 69474469

IUPAC1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCCc1c(C)cc(C(=O)NC2(C(=O)O)CCC(F)(F)CC2)c(=O)n1CCC(C)C
InChIInChI=1S/C21H30F2N2O4/c1-5-16-14(4)12-15(18(27)25(16)11-6-13(2)3)17(26)24-20(19(28)29)7-9-21(22,23)10-8-20/h12-13H,5-11H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyBRBQMGRVMXSFHV-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.53
Rot. Bonds7

About 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid

1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 69474469) has the molecular formula C21H30F2N2O4 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID69474469
Molecular FormulaC21H30F2N2O4
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCCc1c(C)cc(C(=O)NC2(C(=O)O)CCC(F)(F)CC2)c(=O)n1CCC(C)C
InChIInChI=1S/C21H30F2N2O4/c1-5-16-14(4)12-15(18(27)25(16)11-6-13(2)3)17(26)24-20(19(28)29)7-9-21(22,23)10-8-20/h12-13H,5-11H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyBRBQMGRVMXSFHV-UHFFFAOYSA-N
XLogP3.53
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid (CID 69474469) is 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid is CCc1c(C)cc(C(=O)NC2(C(=O)O)CCC(F)(F)CC2)c(=O)n1CCC(C)C.
What is the InChIKey of 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is BRBQMGRVMXSFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O4/c1-5-16-14(4)12-15(18(27)25(16)11-6-13(2)3)17(26)24-20(19(28)29)7-9-21(22,23)10-8-20/h12-13H,5-11H2,1-4H3,(H,24,26)(H,28,29).
What are the key properties of 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid?
1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 412.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 69474469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).