ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

C24H26FNO4 — CID 45230559

IUPACethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C24H26FNO4/c1-3-30-23(29)24(15-18-5-11-21(25)12-6-18)13-4-14-26(16-24)22(28)20-9-7-19(8-10-20)17(2)27/h5-12H,3-4,13-16H2,1-2H3
InChIKeyXQMQDXWOUSOHAY-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.06
Rot. Bonds6

About ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 45230559) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID45230559
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Nameethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C24H26FNO4/c1-3-30-23(29)24(15-18-5-11-21(25)12-6-18)13-4-14-26(16-24)22(28)20-9-7-19(8-10-20)17(2)27/h5-12H,3-4,13-16H2,1-2H3
InChIKeyXQMQDXWOUSOHAY-UHFFFAOYSA-N
XLogP4.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-benzoyl-3-methylpiperidine-3-carboxylate
CID 18760283
[1-(4-Fluorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16188882
Methyl 5-[3-(4-biphenylylcarbonyl)-1-piperidinyl]-5-oxopentanoate
CID 23723994
Ethyl 3-[(2-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 4310629
Ethyl 3-benzyl-1-(3-methyl-2-butenoyl)-3-piperidinecarboxylate
CID 23724078
Ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 25162718
Ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46943861
Ethyl 1-(2,6-difluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46943904
Ethyl 1-(3-acetylbenzyl)-3-benzyl-3-piperidinecarboxylate
CID 16189132
Ethyl 3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49786784
Ethyl 3-methyl-1-(4-phenylbenzoyl)piperidine-3-carboxylate
CID 49790080
4-[(4-Fluorophenyl)methyl]-9-(3-methylbenzoyl)-1-oxa-9-azaspiro[5.5]undecane
CID 124053246

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate (CID 45230559) is ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1.
What is the InChIKey of ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is XQMQDXWOUSOHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-3-30-23(29)24(15-18-5-11-21(25)12-6-18)13-4-14-26(16-24)22(28)20-9-7-19(8-10-20)17(2)27/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45230559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).