cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C20H23ClFNO3 — CID 15989795

IUPACcyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)C(c2c(F)cccc2Cl)CC(=O)N1
InChIInChI=1S/C20H23ClFNO3/c1-12-18(20(25)26-11-13-6-3-2-4-7-13)14(10-17(24)23-12)19-15(21)8-5-9-16(19)22/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,23,24)
InChIKeyXQCRHXQAIBMLQZ-UHFFFAOYSA-N
MW379.86 g/mol
LogP4.48
Rot. Bonds4

About cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 15989795) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID15989795
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Namecyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)C(c2c(F)cccc2Cl)CC(=O)N1
InChIInChI=1S/C20H23ClFNO3/c1-12-18(20(25)26-11-13-6-3-2-4-7-13)14(10-17(24)23-12)19-15(21)8-5-9-16(19)22/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,23,24)
InChIKeyXQCRHXQAIBMLQZ-UHFFFAOYSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 15989795) is cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCC2CCCCC2)C(c2c(F)cccc2Cl)CC(=O)N1.
What is the InChIKey of cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is XQCRHXQAIBMLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c1-12-18(20(25)26-11-13-6-3-2-4-7-13)14(10-17(24)23-12)19-15(21)8-5-9-16(19)22/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,23,24).
What are the key properties of cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 379.86 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 15989795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).