3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C21H19ClF3N3O5 — CID 42898135

IUPAC3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H19ClF3N3O5/c22-14-9-13(21(23,24)25)10-28(19(14)30)11-18(29)26-5-7-27(8-6-26)20(31)17-12-32-15-3-1-2-4-16(15)33-17/h1-4,9-10,17H,5-8,11-12H2
InChIKeyPHKFXJHCBOPRFK-UHFFFAOYSA-N
MW485.85 g/mol
LogP2.03
Rot. Bonds3

About 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 42898135) has the molecular formula C21H19ClF3N3O5 and a molecular weight of 485.85 g/mol. Its IUPAC name is 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID42898135
Molecular FormulaC21H19ClF3N3O5
Molecular Weight485.85 g/mol
Exact Mass485.10
IUPAC Name3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H19ClF3N3O5/c22-14-9-13(21(23,24)25)10-28(19(14)30)11-18(29)26-5-7-27(8-6-26)20(31)17-12-32-15-3-1-2-4-16(15)33-17/h1-4,9-10,17H,5-8,11-12H2
InChIKeyPHKFXJHCBOPRFK-UHFFFAOYSA-N
XLogP2.03
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2466646
2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
CID 29131638
1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 31889040
2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 42907001
3-chloro-1-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2100546
3-chloro-1-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2100178
3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 42898182
1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 42902891
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9367838
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
CID 167750852
2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
CID 51973547

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 42898135) is 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is PHKFXJHCBOPRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O5/c22-14-9-13(21(23,24)25)10-28(19(14)30)11-18(29)26-5-7-27(8-6-26)20(31)17-12-32-15-3-1-2-4-16(15)33-17/h1-4,9-10,17H,5-8,11-12H2.
What are the key properties of 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 485.85 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 42898135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).