methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate

C27H31F3N2O7 — CID 162772708

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESC=CCc1ccccc1Oc1nc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N2O7/c1-9-12-16-13-10-11-14-19(16)37-21-17(27(28,29)30)15-18(20(31-21)22(33)36-8)32(23(34)38-25(2,3)4)24(35)39-26(5,6)7/h9-11,13-15H,1,12H2,2-8H3
InChIKeyKRRIYOFVEPBWGJ-UHFFFAOYSA-N
MW552.55 g/mol
LogP7.08
Rot. Bonds6

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 162772708) has the molecular formula C27H31F3N2O7 and a molecular weight of 552.55 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID162772708
Molecular FormulaC27H31F3N2O7
Molecular Weight552.55 g/mol
Exact Mass552.21
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESC=CCc1ccccc1Oc1nc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C27H31F3N2O7/c1-9-12-16-13-10-11-14-19(16)37-21-17(27(28,29)30)15-18(20(31-21)22(33)36-8)32(23(34)38-25(2,3)4)24(35)39-26(5,6)7/h9-11,13-15H,1,12H2,2-8H3
InChIKeyKRRIYOFVEPBWGJ-UHFFFAOYSA-N
XLogP7.08
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate
CID 169136573
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate
CID 169136842
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
CID 118125606
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
CID 163377274
methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 169137034
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 172558809
dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate
CID 118411497
methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134672507
tert-butyl 3-prop-2-enylpyridine-2-carboxylate
CID 139490009
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate
CID 102140638
1-O-tert-butyl 2-O-methyl 3-prop-2-enylpyrrole-1,2-dicarboxylate
CID 139497955

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 162772708) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate is C=CCc1ccccc1Oc1nc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is KRRIYOFVEPBWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O7/c1-9-12-16-13-10-11-14-19(16)37-21-17(27(28,29)30)15-18(20(31-21)22(33)36-8)32(23(34)38-25(2,3)4)24(35)39-26(5,6)7/h9-11,13-15H,1,12H2,2-8H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 552.55 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 162772708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).