benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one

C87H82Br3Cl2F18N11O16 — CID 159297287

About benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one

benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 159297287) has the molecular formula C87H82Br3Cl2F18N11O16 and a molecular weight of 2190.26 g/mol. Its IUPAC name is benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one
• PubChem CID: 159297287
• Molecular Formula: C87H82Br3Cl2F18N11O16
• Molecular Weight: 2190.26 g/mol
• Exact Mass: 2185.26
• IUPAC Name: benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one
• SMILES: C=CCOc1cc(C(F)(F)F)cc(Br)n1.C=CCOc1cc(C(F)(F)F)cc(C(=O)[C@H](C)NC(=O)OCc2ccccc2)n1.C=CCOc1cc(C(F)(F)F)cc(C(O)[C@H](C)NC(=O)OCc2ccccc2)n1.C=CCOc1cc(C(F)(F)F)cc([C@H]2OC(=O)N[C@H]2C)n1.CON(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1.FC(F)(F)c1cc(Br)nc(Br)c1.FC(F)(F)c1cc(Cl)nc(Cl)c1
• InChI: InChI=1S/C20H21F3N2O4.C20H19F3N2O4.C13H13F3N2O3.C13H18N2O4.C9H7BrF3NO.C6H2Br2F3N.C6H2Cl2F3N/c2*1-3-9-28-17-11-15(20(21,22)23)10-16(25-17)18(26)13(2)24-19(27)29-12-14-7-5-4-6-8-14;1-3-4-20-10-6-8(13(14,15)16)5-9(18-10)11-7(2)17-12(19)21-11;1-10(12(16)15(2)18-3)14-13(17)19-9-11-7-5-4-6-8-11;1-2-3-15-8-5-6(9(11,12)13)4-7(10)14-8;2*7-4-1-3(6(9,10)11)2-5(8)12-4/h3-8,10-11,13,18,26H,1,9,12H2,2H3,(H,24,27);3-8,10-11,13H,1,9,12H2,2H3,(H,24,27);3,5-7,11H,1,4H2,2H3,(H,17,19);4-8,10H,9H2,1-3H3,(H,14,17);2,4-5H,1,3H2;2*1-2H/t13-,18?;13-;7-,11-;10-;;;/m0000.../s1
• InChIKey: LAWSNCLNYHQXLW-KFBBVVHPSA-N
• XLogP: 22.79
• TPSA: 334.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2190.26
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one?

The IUPAC name of benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one (CID 159297287) is benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one?

The canonical SMILES for benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one is C=CCOc1cc(C(F)(F)F)cc(Br)n1.C=CCOc1cc(C(F)(F)F)cc(C(=O)[C@H](C)NC(=O)OCc2ccccc2)n1.C=CCOc1cc(C(F)(F)F)cc(C(O)[C@H](C)NC(=O)OCc2ccccc2)n1.C=CCOc1cc(C(F)(F)F)cc([C@H]2OC(=O)N[C@H]2C)n1.CON(C)C(=O)[C@H](C)NC(=O)OCc1ccccc1.FC(F)(F)c1cc(Br)nc(Br)c1.FC(F)(F)c1cc(Cl)nc(Cl)c1.

What is the InChIKey of benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one?

The InChIKey is LAWSNCLNYHQXLW-KFBBVVHPSA-N. The full InChI is InChI=1S/C20H21F3N2O4.C20H19F3N2O4.C13H13F3N2O3.C13H18N2O4.C9H7BrF3NO.C6H2Br2F3N.C6H2Cl2F3N/c2*1-3-9-28-17-11-15(20(21,22)23)10-16(25-17)18(26)13(2)24-19(27)29-12-14-7-5-4-6-8-14;1-3-4-20-10-6-8(13(14,15)16)5-9(18-10)11-7(2)17-12(19)21-11;1-10(12(16)15(2)18-3)14-13(17)19-9-11-7-5-4-6-8-11;1-2-3-15-8-5-6(9(11,12)13)4-7(10)14-8;2*7-4-1-3(6(9,10)11)2-5(8)12-4/h3-8,10-11,13,18,26H,1,9,12H2,2H3,(H,24,27);3-8,10-11,13H,1,9,12H2,2H3,(H,24,27);3,5-7,11H,1,4H2,2H3,(H,17,19);4-8,10H,9H2,1-3H3,(H,14,17);2,4-5H,1,3H2;2*1-2H/t13-,18?;13-;7-,11-;10-;;;/m0000.../s1.

What are the key properties of benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one?

benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 2190.26 g/mol, XLogP of 22.79, 28 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;benzyl N-[(2S)-1-oxo-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate;2-bromo-6-prop-2-enoxy-4-(trifluoromethyl)pyridine;2,6-dibromo-4-(trifluoromethyl)pyridine;2,6-dichloro-4-(trifluoromethyl)pyridine;(4S,5S)-4-methyl-5-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 159297287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).