methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate

C21H22F2N2O4 — CID 45218233

IUPACmethyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)nc1
InChIInChI=1S/C21H22F2N2O4/c1-29-20(28)15-4-6-18(24-11-15)19(27)25-8-2-7-21(12-25,13-26)10-14-3-5-16(22)9-17(14)23/h3-6,9,11,26H,2,7-8,10,12-13H2,1H3
InChIKeyYBBGABWFIMYRNS-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.60
Rot. Bonds5

About methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate

methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 45218233) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate
PubChem CID45218233
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Namemethyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)nc1
InChIInChI=1S/C21H22F2N2O4/c1-29-20(28)15-4-6-18(24-11-15)19(27)25-8-2-7-21(12-25,13-26)10-14-3-5-16(22)9-17(14)23/h3-6,9,11,26H,2,7-8,10,12-13H2,1H3
InChIKeyYBBGABWFIMYRNS-UHFFFAOYSA-N
XLogP2.60
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate with MolForge

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Related Compounds

(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
Vertilecanin B methy ester
CID 10709335
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Ethyl 3-(2-methylbenzyl)-1-(2-pyridinylcarbonyl)-3-piperidinecarboxylate
CID 16187636
Methyl 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)nicotinate
CID 24792970
Methyl 6-{[4-(trifluoromethyl)anilino]carbonyl}nicotinate
CID 2726674
6-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)pyridine-3-carboxylic acid
CID 86730349
Methyl 6-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}nicotinate
CID 23723812
Methyl 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)nicotinate
CID 24816895
Methyl 4-[3-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]benzoate
CID 51103844

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate (CID 45218233) is methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)nc1.
What is the InChIKey of methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is YBBGABWFIMYRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-29-20(28)15-4-6-18(24-11-15)19(27)25-8-2-7-21(12-25,13-26)10-14-3-5-16(22)9-17(14)23/h3-6,9,11,26H,2,7-8,10,12-13H2,1H3.
What are the key properties of methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 45218233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).