(Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium

C27H28F3N5O8S — CID 45484365

IUPAC(Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium
SMILESCC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H28F3N5O8S/c1-18(36)42-17-43-32-35(38)33-13-3-4-22(33)16-41-26(37)14-19-5-7-20(8-6-19)24-15-25(27(28,29)30)31-34(24)21-9-11-23(12-10-21)44(2,39)40/h5-12,15,22H,3-4,13-14,16-17H2,1-2H3/b35-32-/t22-/m0/s1
InChIKeyVVFPKQLABBXNCO-VUWXIGDUSA-N
MW639.61 g/mol
LogP3.84
Rot. Bonds11

About (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium

(Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium (PubChem CID 45484365) has the molecular formula C27H28F3N5O8S and a molecular weight of 639.61 g/mol. Its IUPAC name is (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium.

Molecular Properties

Compound Name(Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium
PubChem CID45484365
Molecular FormulaC27H28F3N5O8S
Molecular Weight639.61 g/mol
Exact Mass639.16
IUPAC Name(Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium
SMILESCC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H28F3N5O8S/c1-18(36)42-17-43-32-35(38)33-13-3-4-22(33)16-41-26(37)14-19-5-7-20(8-6-19)24-15-25(27(28,29)30)31-34(24)21-9-11-23(12-10-21)44(2,39)40/h5-12,15,22H,3-4,13-14,16-17H2,1-2H3/b35-32-/t22-/m0/s1
InChIKeyVVFPKQLABBXNCO-VUWXIGDUSA-N
XLogP3.84
TPSA155.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium?
The IUPAC name of (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium (CID 45484365) is (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium.
What is the SMILES notation for (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium?
The canonical SMILES for (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium is CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium?
The InChIKey is VVFPKQLABBXNCO-VUWXIGDUSA-N. The full InChI is InChI=1S/C27H28F3N5O8S/c1-18(36)42-17-43-32-35(38)33-13-3-4-22(33)16-41-26(37)14-19-5-7-20(8-6-19)24-15-25(27(28,29)30)31-34(24)21-9-11-23(12-10-21)44(2,39)40/h5-12,15,22H,3-4,13-14,16-17H2,1-2H3/b35-32-/t22-/m0/s1.
What are the key properties of (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium?
(Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium has a molecular weight of 639.61 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-acetyloxymethoxyimino-[(2S)-2-[[2-[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetyl]oxymethyl]pyrrolidin-1-yl]-oxidoazanium is sourced from PubChem (CID 45484365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).