methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate

C21H17F5N2O5 — CID 3736387

IUPACmethyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(C(=O)C=Cc3c(F)c(F)c(F)c(F)c3F)CCO2)c1
InChIInChI=1S/C21H17F5N2O5/c1-31-21(30)11-6-12(8-27-7-11)33-10-13-9-28(4-5-32-13)15(29)3-2-14-16(22)18(24)20(26)19(25)17(14)23/h2-3,6-8,13H,4-5,9-10H2,1H3
InChIKeyKMRZZOFOZTVJDC-UHFFFAOYSA-N
MW472.37 g/mol
LogP2.88
Rot. Bonds6

About methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate

methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate (PubChem CID 3736387) has the molecular formula C21H17F5N2O5 and a molecular weight of 472.37 g/mol. Its IUPAC name is methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
PubChem CID3736387
Molecular FormulaC21H17F5N2O5
Molecular Weight472.37 g/mol
Exact Mass472.11
IUPAC Namemethyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(C(=O)C=Cc3c(F)c(F)c(F)c(F)c3F)CCO2)c1
InChIInChI=1S/C21H17F5N2O5/c1-31-21(30)11-6-12(8-27-7-11)33-10-13-9-28(4-5-32-13)15(29)3-2-14-16(22)18(24)20(26)19(25)17(14)23/h2-3,6-8,13H,4-5,9-10H2,1H3
InChIKeyKMRZZOFOZTVJDC-UHFFFAOYSA-N
XLogP2.88
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[4-(2-iodobenzoyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3750050
methyl 5-[[4-(2-bromo-5-methoxybenzoyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3788053
methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3691225
methyl 5-[[4-[[2-(trifluoromethoxy)phenyl]carbamothioyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3375913
1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 3483666
methyl 5-[[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3688423
methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 74224101
methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate
CID 3872021
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
CID 3713766
tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate
CID 159840394
[2-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone
CID 3871142
[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 3737698

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate (CID 3736387) is methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCC2CN(C(=O)C=Cc3c(F)c(F)c(F)c(F)c3F)CCO2)c1.
What is the InChIKey of methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is KMRZZOFOZTVJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O5/c1-31-21(30)11-6-12(8-27-7-11)33-10-13-9-28(4-5-32-13)15(29)3-2-14-16(22)18(24)20(26)19(25)17(14)23/h2-3,6-8,13H,4-5,9-10H2,1H3.
What are the key properties of methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 472.37 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 3736387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).