CID 53376966

C22H21F3FeN2O5+2 — CID 53376966

IUPAC—
SMILESCC(O)(COC[C]1[CH][CH][CH][CH]1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H16F3N2O5.C5H5.Fe/c1-16(24,10-27-9-11-4-2-3-5-11)15(23)21-12-6-7-14(22(25)26)13(8-12)17(18,19)20;1-2-4-5-3-1;/h2-8,24H,9-10H2,1H3,(H,21,23);1-5H;/q;;+2
InChIKeyKKULCPFPTSYNHE-UHFFFAOYSA-N
MW506.26 g/mol
LogP3.74
Rot. Bonds7

About CID 53376966

CID 53376966 (PubChem CID 53376966) has the molecular formula C22H21F3FeN2O5+2 and a molecular weight of 506.26 g/mol.

Molecular Properties

Compound NameCID 53376966
PubChem CID53376966
Molecular FormulaC22H21F3FeN2O5+2
Molecular Weight506.26 g/mol
Exact Mass506.07
IUPAC Name—
SMILESCC(O)(COC[C]1[CH][CH][CH][CH]1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H16F3N2O5.C5H5.Fe/c1-16(24,10-27-9-11-4-2-3-5-11)15(23)21-12-6-7-14(22(25)26)13(8-12)17(18,19)20;1-2-4-5-3-1;/h2-8,24H,9-10H2,1H3,(H,21,23);1-5H;/q;;+2
InChIKeyKKULCPFPTSYNHE-UHFFFAOYSA-N
XLogP3.74
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.26
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 53377084
CID 53377084
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;N-(4-hydroxyphenyl)acetamide;vanadium
CID 161424128
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772

Frequently Asked Questions

What is the IUPAC name of CID 53376966?
The IUPAC name of CID 53376966 (CID 53376966) is not available.
What is the SMILES notation for CID 53376966?
The canonical SMILES for CID 53376966 is CC(O)(COC[C]1[CH][CH][CH][CH]1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 53376966?
The InChIKey is KKULCPFPTSYNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N2O5.C5H5.Fe/c1-16(24,10-27-9-11-4-2-3-5-11)15(23)21-12-6-7-14(22(25)26)13(8-12)17(18,19)20;1-2-4-5-3-1;/h2-8,24H,9-10H2,1H3,(H,21,23);1-5H;/q;;+2.
What are the key properties of CID 53376966?
CID 53376966 has a molecular weight of 506.26 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53376966 is sourced from PubChem (CID 53376966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).