methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde

C52H40F15N5O12 — CID 165076102

IUPACmethyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESC=C(C(=O)OC)C(O)c1ncccc1C(F)(F)F.C=C(C(=O)OC)C(OC(C)=O)c1ncccc1C(F)(F)F.COC(=O)c1cc2c(C(F)(F)F)cccn2c1.O=C(O)c1cc2c(C(F)(F)F)cccn2c1.O=Cc1ncccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO4.C11H10F3NO3.C11H8F3NO2.C10H6F3NO2.C7H4F3NO/c1-7(12(19)20-3)11(21-8(2)18)10-9(13(14,15)16)5-4-6-17-10;1-6(10(17)18-2)9(16)8-7(11(12,13)14)4-3-5-15-8;1-17-10(16)7-5-9-8(11(12,13)14)3-2-4-15(9)6-7;11-10(12,13)7-2-1-3-14-5-6(9(15)16)4-8(7)14;8-7(9,10)5-2-1-3-11-6(5)4-12/h4-6,11H,1H2,2-3H3;3-5,9,16H,1H2,2H3;2-6H,1H3;1-5H,(H,15,16);1-4H
InChIKeyUIDVRFJEETWWRY-UHFFFAOYSA-N
MW1211.88 g/mol
LogP11.61
Rot. Bonds10

About methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde

methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 165076102) has the molecular formula C52H40F15N5O12 and a molecular weight of 1211.88 g/mol. Its IUPAC name is methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde
PubChem CID165076102
Molecular FormulaC52H40F15N5O12
Molecular Weight1211.88 g/mol
Exact Mass1211.24
IUPAC Namemethyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESC=C(C(=O)OC)C(O)c1ncccc1C(F)(F)F.C=C(C(=O)OC)C(OC(C)=O)c1ncccc1C(F)(F)F.COC(=O)c1cc2c(C(F)(F)F)cccn2c1.O=C(O)c1cc2c(C(F)(F)F)cccn2c1.O=Cc1ncccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO4.C11H10F3NO3.C11H8F3NO2.C10H6F3NO2.C7H4F3NO/c1-7(12(19)20-3)11(21-8(2)18)10-9(13(14,15)16)5-4-6-17-10;1-6(10(17)18-2)9(16)8-7(11(12,13)14)4-3-5-15-8;1-17-10(16)7-5-9-8(11(12,13)14)3-2-4-15(9)6-7;11-10(12,13)7-2-1-3-14-5-6(9(15)16)4-8(7)14;8-7(9,10)5-2-1-3-11-6(5)4-12/h4-6,11H,1H2,2-3H3;3-5,9,16H,1H2,2H3;2-6H,1H3;1-5H,(H,15,16);1-4H
InChIKeyUIDVRFJEETWWRY-UHFFFAOYSA-N
XLogP11.61
TPSA227.29 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.88
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde with MolForge

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Related Compounds

(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[4-ethoxycarbonyl-3-methyl-2-[2-(trifluoromethyl)phenyl]pyrrol-1-yl]acetic acid
CID 121451995
4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 158481761
10H-benzo[h]quinolin-10-ide;2-(3,5-dimethylbenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(pentane-2,4-diol);2-(phenylmethyl)pyridine;2-phenylpyridine;pyridine-2-carboxylic acid;bis(rhodium)
CID 160095799
Methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;methyl 2-methylidene-3-(3-methyl-2-pyridinyl)butanoate;3-methylpyridine-2-carbaldehyde;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid
CID 164994791
Bis(carbon dioxide);methyl 5-(trifluoromethyl)indolizine-2-carboxylate;methyl 6-(trifluoromethyl)pyridine-2-carboxylate;2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;[2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] acetate;5-(trifluoromethyl)indolizine-2-carboxylic acid;6-(trifluoromethyl)pyridine-2-carbaldehyde;6-(trifluoromethyl)pyridine-2-carboxylic acid;[6-(trifluoromethyl)-2-pyridinyl]methanol
CID 165078628
Ethyl 3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine-1-carboxylate;3-(4-fluorophenyl)-2-pyridin-4-yl-5,6,7,8-tetrahydroindolizine
CID 159681518
Methyl 2-[hydroxy-(3-methyl-2-pyridinyl)methyl]prop-2-enoate;8-methylindolizine-2-carboxylic acid;methyl 8-methylindolizine-2-carboxylate;3-methylpyridine-2-carbaldehyde
CID 164948572
Methyl 2-[hydroxy-(6-methyl-2-pyridinyl)methyl]prop-2-enoate;5-methylindolizine-2-carboxylic acid;methyl 5-methylindolizine-2-carboxylate;6-methylpyridine-2-carbaldehyde
CID 164948712
8-Fluoroindolizine-2-carboxylic acid;3-fluoropyridine-2-carbaldehyde;methyl 8-fluoroindolizine-2-carboxylate;methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 164957771
Bis(carbon dioxide);5-chloroindolizine-2-carboxylic acid;6-chloropyridine-2-carbaldehyde;6-chloropyridine-2-carbonitrile;1-(6-chloro-2-pyridinyl)-2-methylprop-2-en-1-ol;[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate;methyl 5-chloroindolizine-2-carboxylate
CID 164964638
6,8-Dichloroindolizine-2-carboxylic acid;3,5-dichloropyridine-2-carbaldehyde;methyl 6,8-dichloroindolizine-2-carboxylate;methyl 2-[(3,5-dichloro-2-pyridinyl)-hydroxymethyl]prop-2-enoate;methyl 3-(3,5-dichloro-2-pyridinyl)-2-methylidenebutanoate
CID 164980187
6-Fluoroindolizine-2-carboxylic acid;5-fluoropyridine-2-carbaldehyde;5-fluoropyridine-2-carboxylic acid;(5-fluoro-2-pyridinyl)methanol;methyl 6-fluoroindolizine-2-carboxylate;methyl 5-fluoropyridine-2-carboxylate;methyl 2-[(5-fluoro-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 164985744

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde?
The IUPAC name of methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde (CID 165076102) is methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde.
What is the SMILES notation for methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde?
The canonical SMILES for methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde is C=C(C(=O)OC)C(O)c1ncccc1C(F)(F)F.C=C(C(=O)OC)C(OC(C)=O)c1ncccc1C(F)(F)F.COC(=O)c1cc2c(C(F)(F)F)cccn2c1.O=C(O)c1cc2c(C(F)(F)F)cccn2c1.O=Cc1ncccc1C(F)(F)F.
What is the InChIKey of methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde?
The InChIKey is UIDVRFJEETWWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4.C11H10F3NO3.C11H8F3NO2.C10H6F3NO2.C7H4F3NO/c1-7(12(19)20-3)11(21-8(2)18)10-9(13(14,15)16)5-4-6-17-10;1-6(10(17)18-2)9(16)8-7(11(12,13)14)4-3-5-15-8;1-17-10(16)7-5-9-8(11(12,13)14)3-2-4-15(9)6-7;11-10(12,13)7-2-1-3-14-5-6(9(15)16)4-8(7)14;8-7(9,10)5-2-1-3-11-6(5)4-12/h4-6,11H,1H2,2-3H3;3-5,9,16H,1H2,2H3;2-6H,1H3;1-5H,(H,15,16);1-4H.
What are the key properties of methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde?
methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 1211.88 g/mol, XLogP of 11.61, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 2-[hydroxy-[3-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate;methyl 8-(trifluoromethyl)indolizine-2-carboxylate;8-(trifluoromethyl)indolizine-2-carboxylic acid;3-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 165076102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).