methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate

C29H32FN3O6 — CID 118043269

IUPACmethyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)cnc1Oc1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C29H32FN3O6/c1-29(2,3)39-28(35)33-14-6-8-20(18-33)32-21-16-25(27(34)36-4)26(31-17-21)38-23-12-10-22(11-13-23)37-24-9-5-7-19(30)15-24/h5,7,9-13,15-17,20,32H,6,8,14,18H2,1-4H3
InChIKeyXLCWXESSEXNFCF-UHFFFAOYSA-N
MW537.59 g/mol
LogP6.40
Rot. Bonds7

About methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate

methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 118043269) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID118043269
Molecular FormulaC29H32FN3O6
Molecular Weight537.59 g/mol
Exact Mass537.23
IUPAC Namemethyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)cnc1Oc1ccc(Oc2cccc(F)c2)cc1
InChIInChI=1S/C29H32FN3O6/c1-29(2,3)39-28(35)33-14-6-8-20(18-33)32-21-16-25(27(34)36-4)26(31-17-21)38-23-12-10-22(11-13-23)37-24-9-5-7-19(30)15-24/h5,7,9-13,15-17,20,32H,6,8,14,18H2,1-4H3
InChIKeyXLCWXESSEXNFCF-UHFFFAOYSA-N
XLogP6.40
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-3-carboxylate
CID 146756096
tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
CID 166132844
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate
CID 172533746
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate (CID 118043269) is methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate is COC(=O)c1cc(NC2CCCN(C(=O)OC(C)(C)C)C2)cnc1Oc1ccc(Oc2cccc(F)c2)cc1.
What is the InChIKey of methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is XLCWXESSEXNFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-29(2,3)39-28(35)33-14-6-8-20(18-33)32-21-16-25(27(34)36-4)26(31-17-21)38-23-12-10-22(11-13-23)37-24-9-5-7-19(30)15-24/h5,7,9-13,15-17,20,32H,6,8,14,18H2,1-4H3.
What are the key properties of methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate?
methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118043269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).