ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

C22H26FNO3S — CID 45203487

IUPACethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2csc(C(C)=O)c2)C1
InChIInChI=1S/C22H26FNO3S/c1-3-27-21(26)22(12-18-7-4-5-8-19(18)23)9-6-10-24(15-22)13-17-11-20(16(2)25)28-14-17/h4-5,7-8,11,14H,3,6,9-10,12-13,15H2,1-2H3
InChIKeyMFTLKGSZAFWWHL-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.48
Rot. Bonds7

About ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 45203487) has the molecular formula C22H26FNO3S and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID45203487
Molecular FormulaC22H26FNO3S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Nameethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2csc(C(C)=O)c2)C1
InChIInChI=1S/C22H26FNO3S/c1-3-27-21(26)22(12-18-7-4-5-8-19(18)23)9-6-10-24(15-22)13-17-11-20(16(2)25)28-14-17/h4-5,7-8,11,14H,3,6,9-10,12-13,15H2,1-2H3
InChIKeyMFTLKGSZAFWWHL-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 25381757
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
CID 26320497
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594729
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594730
ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 25365354
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
ethyl (3R)-3-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
CID 28732748
ethyl 1-[(2,3-difluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 45183792
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 42209711
1-[4-[[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-2-yl]ethanone
CID 45248581

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate (CID 45203487) is ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(Cc2csc(C(C)=O)c2)C1.
What is the InChIKey of ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is MFTLKGSZAFWWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3S/c1-3-27-21(26)22(12-18-7-4-5-8-19(18)23)9-6-10-24(15-22)13-17-11-20(16(2)25)28-14-17/h4-5,7-8,11,14H,3,6,9-10,12-13,15H2,1-2H3.
What are the key properties of ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45203487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).