6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide

C20H20ClF3N4O3 — CID 57377673

IUPAC6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide
SMILESCO/N=C(/CNC(=O)c1cnc(O[C@@H](C)C(F)(F)F)c(-c2ccc(Cl)cc2)n1)C1CC1
InChIInChI=1S/C20H20ClF3N4O3/c1-11(20(22,23)24)31-19-17(13-5-7-14(21)8-6-13)27-16(10-26-19)18(29)25-9-15(28-30-2)12-3-4-12/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,29)/b28-15-/t11-/m0/s1
InChIKeyRHPLEVOMMPLHDR-UPNBPFBFSA-N
MW456.85 g/mol
LogP4.27
Rot. Bonds8

About 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide

6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide (PubChem CID 57377673) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide
PubChem CID57377673
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC Name6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide
SMILESCO/N=C(/CNC(=O)c1cnc(O[C@@H](C)C(F)(F)F)c(-c2ccc(Cl)cc2)n1)C1CC1
InChIInChI=1S/C20H20ClF3N4O3/c1-11(20(22,23)24)31-19-17(13-5-7-14(21)8-6-13)27-16(10-26-19)18(29)25-9-15(28-30-2)12-3-4-12/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,29)/b28-15-/t11-/m0/s1
InChIKeyRHPLEVOMMPLHDR-UPNBPFBFSA-N
XLogP4.27
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide (CID 57377673) is 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide is CO/N=C(/CNC(=O)c1cnc(O[C@@H](C)C(F)(F)F)c(-c2ccc(Cl)cc2)n1)C1CC1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide?
The InChIKey is RHPLEVOMMPLHDR-UPNBPFBFSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c1-11(20(22,23)24)31-19-17(13-5-7-14(21)8-6-13)27-16(10-26-19)18(29)25-9-15(28-30-2)12-3-4-12/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,29)/b28-15-/t11-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide?
6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide has a molecular weight of 456.85 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(2E)-2-cyclopropyl-2-methoxyiminoethyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazine-2-carboxamide is sourced from PubChem (CID 57377673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).