ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate

C23H27FN4O4 — CID 56503550

IUPACethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)Nc3cccc(F)c3)C2)nc1C
InChIInChI=1S/C23H27FN4O4/c1-3-32-22(30)19-9-10-20(26-15(19)2)21(29)28-11-5-6-16(14-28)13-25-23(31)27-18-8-4-7-17(24)12-18/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3,(H2,25,27,31)
InChIKeyNWMPULZALCLBMV-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.38
Rot. Bonds6

About ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate

ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate (PubChem CID 56503550) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate
PubChem CID56503550
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Nameethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)Nc3cccc(F)c3)C2)nc1C
InChIInChI=1S/C23H27FN4O4/c1-3-32-22(30)19-9-10-20(26-15(19)2)21(29)28-11-5-6-16(14-28)13-25-23(31)27-18-8-4-7-17(24)12-18/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3,(H2,25,27,31)
InChIKeyNWMPULZALCLBMV-UHFFFAOYSA-N
XLogP3.38
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

1-[[1-(7-fluoro-2,3-dimethylquinoxaline-5-carbonyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56504447
1-[[1-[6-(dimethylamino)pyridazine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56511706
N-[3-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 56504192
1-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119310869
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
N-[[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 56504186
1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120988664
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
1-[[1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56503165
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
1-(3-fluorophenyl)-3-[[1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]methyl]urea
CID 56502656

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate (CID 56503550) is ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N2CCCC(CNC(=O)Nc3cccc(F)c3)C2)nc1C.
What is the InChIKey of ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The InChIKey is NWMPULZALCLBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-3-32-22(30)19-9-10-20(26-15(19)2)21(29)28-11-5-6-16(14-28)13-25-23(31)27-18-8-4-7-17(24)12-18/h4,7-10,12,16H,3,5-6,11,13-14H2,1-2H3,(H2,25,27,31).
What are the key properties of ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 56503550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).