[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone

C17H18ClFN2O3 — CID 95904492

IUPAC[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone
SMILESO=C(C1=CCCCO1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C17H18ClFN2O3/c18-12-4-5-14(19)13(11-12)16(22)20-6-8-21(9-7-20)17(23)15-3-1-2-10-24-15/h3-5,11H,1-2,6-10H2
InChIKeyGTDGQHVFXFALGT-UHFFFAOYSA-N
MW352.79 g/mol
LogP2.46
Rot. Bonds2

About [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone (PubChem CID 95904492) has the molecular formula C17H18ClFN2O3 and a molecular weight of 352.79 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone
PubChem CID95904492
Molecular FormulaC17H18ClFN2O3
Molecular Weight352.79 g/mol
Exact Mass352.10
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone
SMILESO=C(C1=CCCCO1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C17H18ClFN2O3/c18-12-4-5-14(19)13(11-12)16(22)20-6-8-21(9-7-20)17(23)15-3-1-2-10-24-15/h3-5,11H,1-2,6-10H2
InChIKeyGTDGQHVFXFALGT-UHFFFAOYSA-N
XLogP2.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
azepan-1-yl(3,4-dihydro-2H-pyran-6-yl)methanone
CID 71926691
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 55716574
(2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102646868
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
3,4-dihydro-2H-pyran-6-yl-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 86777891
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone (CID 95904492) is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone is O=C(C1=CCCCO1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone?
The InChIKey is GTDGQHVFXFALGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3/c18-12-4-5-14(19)13(11-12)16(22)20-6-8-21(9-7-20)17(23)15-3-1-2-10-24-15/h3-5,11H,1-2,6-10H2.
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone?
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone has a molecular weight of 352.79 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(3,4-dihydro-2H-pyran-6-yl)methanone is sourced from PubChem (CID 95904492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).