1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone

C22H22FNO4 — CID 42527385

IUPAC1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc1F
InChIInChI=1S/C22H22FNO4/c1-14(25)17-7-3-4-8-18(17)22(27)24-11-5-6-16(13-24)21(26)15-9-10-20(28-2)19(23)12-15/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3/t16-/m0/s1
InChIKeyJAIRSCRAKBKKMI-INIZCTEOSA-N
MW383.42 g/mol
LogP3.77
Rot. Bonds5

About 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone

1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone (PubChem CID 42527385) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
PubChem CID42527385
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc1F
InChIInChI=1S/C22H22FNO4/c1-14(25)17-7-3-4-8-18(17)22(27)24-11-5-6-16(13-24)21(26)15-9-10-20(28-2)19(23)12-15/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3/t16-/m0/s1
InChIKeyJAIRSCRAKBKKMI-INIZCTEOSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
(3-fluoro-4-methoxyphenyl)-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 42189380
1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56898677
(4-chlorophenyl)-[1-(2-methoxybenzoyl)piperidin-3-yl]methanone
CID 110289388
1-[2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 45202769
[1-(2-methoxybenzoyl)piperidin-3-yl]-(4-methoxyphenyl)methanone
CID 110394690
[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 24819516
1-(3-fluoro-4-methoxybenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77042001
[1-[2-(dimethylamino)benzoyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 24791060
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
1-[(3R)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 26396616

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone (CID 42527385) is 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone is COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccccc3C(C)=O)C2)cc1F.
What is the InChIKey of 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone?
The InChIKey is JAIRSCRAKBKKMI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-14(25)17-7-3-4-8-18(17)22(27)24-11-5-6-16(13-24)21(26)15-9-10-20(28-2)19(23)12-15/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone?
1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 383.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 42527385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).