ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate

C21H25F2N3O2S — CID 26320497

IUPACethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C21H25F2N3O2S/c1-3-28-19(27)21(10-16-5-6-17(22)9-18(16)23)7-4-8-26(14-21)13-15-11-24-20(29-2)25-12-15/h5-6,9,11-12H,3-4,7-8,10,13-14H2,1-2H3/t21-/m1/s1
InChIKeyBGBMPEIEYACYKP-OAQYLSRUSA-N
MW421.51 g/mol
LogP3.86
Rot. Bonds7

About ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate

ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 26320497) has the molecular formula C21H25F2N3O2S and a molecular weight of 421.51 g/mol. Its IUPAC name is ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
PubChem CID26320497
Molecular FormulaC21H25F2N3O2S
Molecular Weight421.51 g/mol
Exact Mass421.16
IUPAC Nameethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C21H25F2N3O2S/c1-3-28-19(27)21(10-16-5-6-17(22)9-18(16)23)7-4-8-26(14-21)13-15-11-24-20(29-2)25-12-15/h5-6,9,11-12H,3-4,7-8,10,13-14H2,1-2H3/t21-/m1/s1
InChIKeyBGBMPEIEYACYKP-OAQYLSRUSA-N
XLogP3.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 42209711
ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
CID 45250093
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753
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 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)-3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
CID 25453894
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
CID 45252837
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate (CID 26320497) is ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2cnc(SC)nc2)C1.
What is the InChIKey of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is BGBMPEIEYACYKP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25F2N3O2S/c1-3-28-19(27)21(10-16-5-6-17(22)9-18(16)23)7-4-8-26(14-21)13-15-11-24-20(29-2)25-12-15/h5-6,9,11-12H,3-4,7-8,10,13-14H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 421.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 26320497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).