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

C24H27F2NO5 — CID 45252837

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C24H27F2NO5/c1-4-32-23(29)24(14-17-6-8-18(25)13-19(17)26)10-5-11-27(15-24)22(28)16-7-9-20(30-2)21(12-16)31-3/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3
InChIKeyVQXVOMXPHYOLDE-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.01
Rot. Bonds7

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

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate (PubChem CID 45252837) has the molecular formula C24H27F2NO5 and a molecular weight of 447.48 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
PubChem CID45252837
Molecular FormulaC24H27F2NO5
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C24H27F2NO5/c1-4-32-23(29)24(14-17-6-8-18(25)13-19(17)26)10-5-11-27(15-24)22(28)16-7-9-20(30-2)21(12-16)31-3/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3
InChIKeyVQXVOMXPHYOLDE-UHFFFAOYSA-N
XLogP4.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
CID 45216972
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
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 (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
ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
CID 45207302

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate (CID 45252837) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate?
The InChIKey is VQXVOMXPHYOLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO5/c1-4-32-23(29)24(14-17-6-8-18(25)13-19(17)26)10-5-11-27(15-24)22(28)16-7-9-20(30-2)21(12-16)31-3/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate has a molecular weight of 447.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 45252837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).