butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine

C66H63BrF9N9O7 — CID 159230933

IUPACbutan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine
SMILESCCCCO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1.FC(F)(F)[C@H]1CCCN1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1
InChIInChI=1S/C21H18F3N3O2.C20H16F3N3O2.C16H11BrN2O2.C5H8F3N.C4H10O/c1-29-20(28)14-9-10-15-16(12-14)26-19(18(25-15)13-6-3-2-4-7-13)27-11-5-8-17(27)21(22,23)24;21-20(22,23)16-7-4-10-26(16)18-17(12-5-2-1-3-6-12)24-14-9-8-13(19(27)28)11-15(14)25-18;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-5(7,8)4-2-1-3-9-4;1-2-3-4-5/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3;1-3,5-6,8-9,11,16H,4,7,10H2,(H,27,28);2-9H,1H3;4,9H,1-3H2;5H,2-4H2,1H3/t17-;16-;;4-;/m11.1./s1
InChIKeyKSWSIBQKZLWXOA-VQJUBVNVSA-N
MW1345.17 g/mol
LogP15.07
Rot. Bonds10

About butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine

butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine (PubChem CID 159230933) has the molecular formula C66H63BrF9N9O7 and a molecular weight of 1345.17 g/mol. Its IUPAC name is butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Namebutan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine
PubChem CID159230933
Molecular FormulaC66H63BrF9N9O7
Molecular Weight1345.17 g/mol
Exact Mass1343.39
IUPAC Namebutan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine
SMILESCCCCO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1.FC(F)(F)[C@H]1CCCN1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1
InChIInChI=1S/C21H18F3N3O2.C20H16F3N3O2.C16H11BrN2O2.C5H8F3N.C4H10O/c1-29-20(28)14-9-10-15-16(12-14)26-19(18(25-15)13-6-3-2-4-7-13)27-11-5-8-17(27)21(22,23)24;21-20(22,23)16-7-4-10-26(16)18-17(12-5-2-1-3-6-12)24-14-9-8-13(19(27)28)11-15(14)25-18;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-5(7,8)4-2-1-3-9-4;1-2-3-4-5/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3;1-3,5-6,8-9,11,16H,4,7,10H2,(H,27,28);2-9H,1H3;4,9H,1-3H2;5H,2-4H2,1H3/t17-;16-;;4-;/m11.1./s1
InChIKeyKSWSIBQKZLWXOA-VQJUBVNVSA-N
XLogP15.07
TPSA205.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.17
LogP ≤ 515.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine with MolForge

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Related Compounds

Methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine
CID 158379652
1-Bromo-4-(trifluoromethyl)benzene;methyl 3-[4-(4-methylphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-(4-methylphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;pyridin-4-ylboronic acid;4-[4-(trifluoromethyl)phenyl]piperidine;4-[4-(trifluoromethyl)phenyl]pyridine
CID 162209070
Methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate
CID 123277063
3-[[3-[3-[3-(Cyclopentylamino)-6-methoxycarbonylquinoxalin-2-yl]phenyl]cyclopentyl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid
CID 123509707
3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 123899183
3-[4-[3-[3-[6-Methoxycarbonyl-3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]phenyl]phenyl]piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 134171322
Methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(diethylamino)-2-phenylquinoxaline-6-carboxylate
CID 144148995
3-[Cyclopentyl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-(cyclopentylamino)-2-phenylquinoxaline-6-carboxylate
CID 144148996
Deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane
CID 157055734
(4-Fluorophenyl)boronic acid;2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methane;methanol;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 157073236
Methyl 3-[2-(2-bromophenyl)ethylamino]-2-phenylquinoxaline-6-carboxylate;methyl 3-(2,3-dihydroindol-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 157114193
3-(4-Fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate
CID 157124712

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine (CID 159230933) is butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine is CCCCO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1.FC(F)(F)[C@H]1CCCN1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1.
What is the InChIKey of butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine?
The InChIKey is KSWSIBQKZLWXOA-VQJUBVNVSA-N. The full InChI is InChI=1S/C21H18F3N3O2.C20H16F3N3O2.C16H11BrN2O2.C5H8F3N.C4H10O/c1-29-20(28)14-9-10-15-16(12-14)26-19(18(25-15)13-6-3-2-4-7-13)27-11-5-8-17(27)21(22,23)24;21-20(22,23)16-7-4-10-26(16)18-17(12-5-2-1-3-6-12)24-14-9-8-13(19(27)28)11-15(14)25-18;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-5(7,8)4-2-1-3-9-4;1-2-3-4-5/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3;1-3,5-6,8-9,11,16H,4,7,10H2,(H,27,28);2-9H,1H3;4,9H,1-3H2;5H,2-4H2,1H3/t17-;16-;;4-;/m11.1./s1.
What are the key properties of butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine?
butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine has a molecular weight of 1345.17 g/mol, XLogP of 15.07, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid;(2R)-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 159230933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).