CID 53377084

C23H21F3FeN2O3+2 — CID 53377084

IUPAC—
SMILESCC(O)(COC[C]1[CH][CH][CH][CH]1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H16F3N2O3.C5H5.Fe/c1-17(25,11-26-10-12-4-2-3-5-12)16(24)23-14-7-6-13(9-22)15(8-14)18(19,20)21;1-2-4-5-3-1;/h2-8,25H,10-11H2,1H3,(H,23,24);1-5H;/q;;+2
InChIKeyPSYPWLVABXCJKT-UHFFFAOYSA-N
MW486.27 g/mol
LogP3.71
Rot. Bonds6

About CID 53377084

CID 53377084 (PubChem CID 53377084) has the molecular formula C23H21F3FeN2O3+2 and a molecular weight of 486.27 g/mol.

Molecular Properties

Compound NameCID 53377084
PubChem CID53377084
Molecular FormulaC23H21F3FeN2O3+2
Molecular Weight486.27 g/mol
Exact Mass486.08
IUPAC Name—
SMILESCC(O)(COC[C]1[CH][CH][CH][CH]1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H16F3N2O3.C5H5.Fe/c1-17(25,11-26-10-12-4-2-3-5-12)16(24)23-14-7-6-13(9-22)15(8-14)18(19,20)21;1-2-4-5-3-1;/h2-8,25H,10-11H2,1H3,(H,23,24);1-5H;/q;;+2
InChIKeyPSYPWLVABXCJKT-UHFFFAOYSA-N
XLogP3.71
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 53376966
CID 53376966
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383

Frequently Asked Questions

What is the IUPAC name of CID 53377084?
The IUPAC name of CID 53377084 (CID 53377084) is not available.
What is the SMILES notation for CID 53377084?
The canonical SMILES for CID 53377084 is CC(O)(COC[C]1[CH][CH][CH][CH]1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 53377084?
The InChIKey is PSYPWLVABXCJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N2O3.C5H5.Fe/c1-17(25,11-26-10-12-4-2-3-5-12)16(24)23-14-7-6-13(9-22)15(8-14)18(19,20)21;1-2-4-5-3-1;/h2-8,25H,10-11H2,1H3,(H,23,24);1-5H;/q;;+2.
What are the key properties of CID 53377084?
CID 53377084 has a molecular weight of 486.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53377084 is sourced from PubChem (CID 53377084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).