1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

C20H22FNO3S — CID 26396619

IUPAC1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)CCc3cccs3)C2)cc1F
InChIInChI=1S/C20H22FNO3S/c1-25-18-8-6-14(12-17(18)21)20(24)15-4-2-10-22(13-15)19(23)9-7-16-5-3-11-26-16/h3,5-6,8,11-12,15H,2,4,7,9-10,13H2,1H3/t15-/m0/s1
InChIKeyMSABHLDRQSIBDT-HNNXBMFYSA-N
MW375.47 g/mol
LogP3.95
Rot. Bonds6

About 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 26396619) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID26396619
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCOc1ccc(C(=O)[C@H]2CCCN(C(=O)CCc3cccs3)C2)cc1F
InChIInChI=1S/C20H22FNO3S/c1-25-18-8-6-14(12-17(18)21)20(24)15-4-2-10-22(13-15)19(23)9-7-16-5-3-11-26-16/h3,5-6,8,11-12,15H,2,4,7,9-10,13H2,1H3/t15-/m0/s1
InChIKeyMSABHLDRQSIBDT-HNNXBMFYSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 26396616
1-[3-(4-methylbenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110394634
1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56898677
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 45174746
1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 42527385
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
(3-fluoro-4-methoxyphenyl)-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 42189380
3-cyclohexyl-1-[(3R)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42346806
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 24819516
3-(2-methoxyphenyl)-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 45171215

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 26396619) is 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is COc1ccc(C(=O)[C@H]2CCCN(C(=O)CCc3cccs3)C2)cc1F.
What is the InChIKey of 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is MSABHLDRQSIBDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-25-18-8-6-14(12-17(18)21)20(24)15-4-2-10-22(13-15)19(23)9-7-16-5-3-11-26-16/h3,5-6,8,11-12,15H,2,4,7,9-10,13H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 26396619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).