ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate

C23H25F2NO4 — CID 45216972

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccccc2OC)C1
InChIInChI=1S/C23H25F2NO4/c1-3-30-22(28)23(14-16-9-10-17(24)13-19(16)25)11-6-12-26(15-23)21(27)18-7-4-5-8-20(18)29-2/h4-5,7-10,13H,3,6,11-12,14-15H2,1-2H3
InChIKeyIBNFXNUNNXQVAQ-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.00
Rot. Bonds6

About ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate (PubChem CID 45216972) has the molecular formula C23H25F2NO4 and a molecular weight of 417.45 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
PubChem CID45216972
Molecular FormulaC23H25F2NO4
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccccc2OC)C1
InChIInChI=1S/C23H25F2NO4/c1-3-30-22(28)23(14-16-9-10-17(24)13-19(16)25)11-6-12-26(15-23)21(27)18-7-4-5-8-20(18)29-2/h4-5,7-10,13H,3,6,11-12,14-15H2,1-2H3
InChIKeyIBNFXNUNNXQVAQ-UHFFFAOYSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
CID 45252837
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 45224019
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 25458532
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 26411465
ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 25368919
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
CID 25453894
ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
CID 45250093
ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 45230018
1-(2-methoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 56918920

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate (CID 45216972) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccccc2OC)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate?
The InChIKey is IBNFXNUNNXQVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO4/c1-3-30-22(28)23(14-16-9-10-17(24)13-19(16)25)11-6-12-26(15-23)21(27)18-7-4-5-8-20(18)29-2/h4-5,7-10,13H,3,6,11-12,14-15H2,1-2H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 45216972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).