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

C21H25FN2O2 — CID 42193901

IUPACethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H25FN2O2/c1-2-26-20(25)21(15-18-4-3-5-19(22)14-18)8-12-24(13-9-21)16-17-6-10-23-11-7-17/h3-7,10-11,14H,2,8-9,12-13,15-16H2,1H3
InChIKeyPAGUMVDUYFMXFI-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.61
Rot. Bonds6

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

ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate (PubChem CID 42193901) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
PubChem CID42193901
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Nameethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H25FN2O2/c1-2-26-20(25)21(15-18-4-3-5-19(22)14-18)8-12-24(13-9-21)16-17-6-10-23-11-7-17/h3-7,10-11,14H,2,8-9,12-13,15-16H2,1H3
InChIKeyPAGUMVDUYFMXFI-UHFFFAOYSA-N
XLogP3.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(+/-)-threo-N-(3-Methylpyridine)methylphenidate
CID 52943482
(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
(+/-)-threo-N-(4-Methylpyridine)methylphenidate
CID 52950138
[(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
CID 72545527
8-Phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417259
(E)-8-phenyl-8-pyridin-3-yloct-7-enoic acid
CID 13417260
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
CID 13417266
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
2,2-Dimethyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417291
(E)-2,2-dimethyl-7-phenyl-7-(3-pyridyl)-6-heptenoic acid
CID 13417292
2,2-Dimethyl-8-phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417293
methyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate (CID 42193901) is ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(F)c2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate?
The InChIKey is PAGUMVDUYFMXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-2-26-20(25)21(15-18-4-3-5-19(22)14-18)8-12-24(13-9-21)16-17-6-10-23-11-7-17/h3-7,10-11,14H,2,8-9,12-13,15-16H2,1H3.
What are the key properties of ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate?
ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 42193901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).