3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid

C16H21F2NO3 — CID 90424558

IUPAC3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid
SMILESCCCCc1c(C2CCC(F)(F)CC2)ccn(C(=O)O)c1=O
InChIInChI=1S/C16H21F2NO3/c1-2-3-4-13-12(7-10-19(14(13)20)15(21)22)11-5-8-16(17,18)9-6-11/h7,10-11H,2-6,8-9H2,1H3,(H,21,22)
InChIKeyDOWAKWYYZWQFMG-UHFFFAOYSA-N
MW313.34 g/mol
LogP4.01
Rot. Bonds4

About 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid

3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid (PubChem CID 90424558) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid
PubChem CID90424558
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid
SMILESCCCCc1c(C2CCC(F)(F)CC2)ccn(C(=O)O)c1=O
InChIInChI=1S/C16H21F2NO3/c1-2-3-4-13-12(7-10-19(14(13)20)15(21)22)11-5-8-16(17,18)9-6-11/h7,10-11H,2-6,8-9H2,1H3,(H,21,22)
InChIKeyDOWAKWYYZWQFMG-UHFFFAOYSA-N
XLogP4.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid?
The IUPAC name of 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid (CID 90424558) is 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid.
What is the SMILES notation for 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid?
The canonical SMILES for 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid is CCCCc1c(C2CCC(F)(F)CC2)ccn(C(=O)O)c1=O.
What is the InChIKey of 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid?
The InChIKey is DOWAKWYYZWQFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-2-3-4-13-12(7-10-19(14(13)20)15(21)22)11-5-8-16(17,18)9-6-11/h7,10-11H,2-6,8-9H2,1H3,(H,21,22).
What are the key properties of 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid?
3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid is sourced from PubChem (CID 90424558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).