4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one

C20H21ClFNO4 — CID 90629053

IUPAC4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)CCc3ccc(Cl)c(F)c3)CC2)cc(=O)o1
InChIInChI=1S/C20H21ClFNO4/c1-13-10-16(12-20(25)26-13)27-15-6-8-23(9-7-15)19(24)5-3-14-2-4-17(21)18(22)11-14/h2,4,10-12,15H,3,5-9H2,1H3
InChIKeyAZSCJHLUHHOGFR-UHFFFAOYSA-N
MW393.84 g/mol
LogP3.74
Rot. Bonds5

About 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one

4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one (PubChem CID 90629053) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
PubChem CID90629053
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)CCc3ccc(Cl)c(F)c3)CC2)cc(=O)o1
InChIInChI=1S/C20H21ClFNO4/c1-13-10-16(12-20(25)26-13)27-15-6-8-23(9-7-15)19(24)5-3-14-2-4-17(21)18(22)11-14/h2,4,10-12,15H,3,5-9H2,1H3
InChIKeyAZSCJHLUHHOGFR-UHFFFAOYSA-N
XLogP3.74
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628629
6-methyl-4-[1-(5-phenylpentanoyl)piperidin-4-yl]oxypyran-2-one
CID 90629096
2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90629015
3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90629021
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
4-[1-[4-(3,4-dichlorophenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 121155785
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092
4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155505
benzyl N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
CID 90629153
4-[1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628714
6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 90628781
4-(2-methyl-6-oxopyran-4-yl)oxy-N-(3-phenylpropyl)piperidine-1-carboxamide
CID 90629205

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one (CID 90629053) is 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CCN(C(=O)CCc3ccc(Cl)c(F)c3)CC2)cc(=O)o1.
What is the InChIKey of 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
The InChIKey is AZSCJHLUHHOGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-13-10-16(12-20(25)26-13)27-15-6-8-23(9-7-15)19(24)5-3-14-2-4-17(21)18(22)11-14/h2,4,10-12,15H,3,5-9H2,1H3.
What are the key properties of 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one?
4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one has a molecular weight of 393.84 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90629053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).