[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C21H19ClFNO4 — CID 25482181

IUPAC[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H19ClFNO4/c22-17-12-15(23)2-3-16(17)21(26)24-7-5-13(6-8-24)20(25)14-1-4-18-19(11-14)28-10-9-27-18/h1-4,11-13H,5-10H2
InChIKeyRJWXAIKYWWAALM-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.99
Rot. Bonds3

About [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 25482181) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID25482181
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Name[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C21H19ClFNO4/c22-17-12-15(23)2-3-16(17)21(26)24-7-5-13(6-8-24)20(25)14-1-4-18-19(11-14)28-10-9-27-18/h1-4,11-13H,5-10H2
InChIKeyRJWXAIKYWWAALM-UHFFFAOYSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidin-4-yl]methanone
CID 30797137
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 16613531
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33369256
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1438189
[1-(2,4-dichlorobenzoyl)piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 24615468
(E)-3-(2,4-dichlorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 41310449
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]piperidin-4-yl]methanone
CID 55624694
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone
CID 33185662
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33368421
1-(2,4-difluorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carboxamide
CID 30992946

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 25482181) is [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is RJWXAIKYWWAALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c22-17-12-15(23)2-3-16(17)21(26)24-7-5-13(6-8-24)20(25)14-1-4-18-19(11-14)28-10-9-27-18/h1-4,11-13H,5-10H2.
What are the key properties of [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 403.84 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 25482181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).