methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate

C21H25FN4O4 — CID 24859079

IUPACmethyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Oc2cc(F)cc(CNC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C21H25FN4O4/c1-14-5-6-17(12-23-14)25-20(27)24-11-15-8-16(22)10-19(9-15)30-18-4-3-7-26(13-18)21(28)29-2/h5-6,8-10,12,18H,3-4,7,11,13H2,1-2H3,(H2,24,25,27)/t18-/m1/s1
InChIKeyABKCPGKEDDVSFP-GOSISDBHSA-N
MW416.45 g/mol
LogP3.46
Rot. Bonds5

About methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate

methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate (PubChem CID 24859079) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
PubChem CID24859079
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Namemethyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Oc2cc(F)cc(CNC(=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C21H25FN4O4/c1-14-5-6-17(12-23-14)25-20(27)24-11-15-8-16(22)10-19(9-15)30-18-4-3-7-26(13-18)21(28)29-2/h5-6,8-10,12,18H,3-4,7,11,13H2,1-2H3,(H2,24,25,27)/t18-/m1/s1
InChIKeyABKCPGKEDDVSFP-GOSISDBHSA-N
XLogP3.46
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 68764112
1-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 68769136
1-[[3-[(3R)-1-acetylpiperidin-3-yl]oxy-5-fluorophenyl]methyl]-3-(6-ethynyl-3-pyridinyl)urea
CID 87565631
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10000211
1-[3-(1-ethylsulfonylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66895195
1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 69328073
1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66894133
1-[[3-[4-[dimethylsulfamoyl(methyl)amino]piperidin-1-yl]-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 23659498
1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea
CID 68984572
1-[3-[1-acetyl-5-(methoxymethyl)pyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68982755
methyl 4-[[2,4-difluoro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764802
methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764992

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate (CID 24859079) is methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](Oc2cc(F)cc(CNC(=O)Nc3ccc(C)nc3)c2)C1.
What is the InChIKey of methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is ABKCPGKEDDVSFP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-14-5-6-17(12-23-14)25-20(27)24-11-15-8-16(22)10-19(9-15)30-18-4-3-7-26(13-18)21(28)29-2/h5-6,8-10,12,18H,3-4,7,11,13H2,1-2H3,(H2,24,25,27)/t18-/m1/s1.
What are the key properties of methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate?
methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 24859079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).