3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate

C16H20F2NO3- — CID 131746540

IUPAC3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate
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)/p-1
InChIKeyDOWAKWYYZWQFMG-UHFFFAOYSA-M
MW312.34 g/mol
LogP2.68
Rot. Bonds4

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

3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate (PubChem CID 131746540) has the molecular formula C16H20F2NO3- and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Name3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate
PubChem CID131746540
Molecular FormulaC16H20F2NO3-
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate
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)/p-1
InChIKeyDOWAKWYYZWQFMG-UHFFFAOYSA-M
XLogP2.68
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,4-Difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid
CID 90424262
3-Butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylic acid
CID 90424558
(4,4-Difluorocyclohexyl)-methyl-2-oxopyridine-1-carboxylate
CID 131746538
1-[4-(1-Ethyl-5-fluoro-2-oxo-3-pyridinyl)pentyl]-4-fluoro-3-propan-2-ylpyridin-2-one
CID 178099278
3-Cyclohexyl-2-oxopyridine-1-carboxylic acid
CID 89587126
3-(4-Cyclohexylbutyl)-2-oxopyridine-1-carboxylic acid
CID 89587399
3-(1-Cyclohexylpropyl)-2-oxopyridine-1-carboxylic acid
CID 90424420
3-(3-Cyclohexylpropyl)-2-oxopyridine-1-carboxylic acid
CID 90424422
3-(5-Cyclohexylpentyl)-2-oxopyridine-1-carboxylic acid
CID 90424860
3-(4-Butylcyclohexyl)-2-oxopyridine-1-carboxylic acid
CID 118915632

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate?
The IUPAC name of 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate (CID 131746540) is 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate.
What is the SMILES notation for 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate?
The canonical SMILES for 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate 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-carboxylate?
The InChIKey is DOWAKWYYZWQFMG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate?
3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate has a molecular weight of 312.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4,4-difluorocyclohexyl)-2-oxopyridine-1-carboxylate is sourced from PubChem (CID 131746540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).