CID 158445253

C30H33BF4NO3 — CID 158445253

IUPAC—
SMILESCON(C)C(=O)[C@@H](C)Cc1cc(F)cc(F)c1.C[C@@H](Cc1cc(F)cc(F)c1)C(=O)CCc1ccccc1.[B]
InChIInChI=1S/C18H18F2O.C12H15F2NO2.B/c1-13(9-15-10-16(19)12-17(20)11-15)18(21)8-7-14-5-3-2-4-6-14;1-8(12(16)15(2)17-3)4-9-5-10(13)7-11(14)6-9;/h2-6,10-13H,7-9H2,1H3;5-8H,4H2,1-3H3;/t13-;8-;/m00./s1
InChIKeyCAWJZPIVYJVPHZ-IYCKEPERSA-N
MW542.40 g/mol
LogP6.13
Rot. Bonds10

About CID 158445253

CID 158445253 (PubChem CID 158445253) has the molecular formula C30H33BF4NO3 and a molecular weight of 542.40 g/mol.

Molecular Properties

Compound NameCID 158445253
PubChem CID158445253
Molecular FormulaC30H33BF4NO3
Molecular Weight542.40 g/mol
Exact Mass542.25
IUPAC Name—
SMILESCON(C)C(=O)[C@@H](C)Cc1cc(F)cc(F)c1.C[C@@H](Cc1cc(F)cc(F)c1)C(=O)CCc1ccccc1.[B]
InChIInChI=1S/C18H18F2O.C12H15F2NO2.B/c1-13(9-15-10-16(19)12-17(20)11-15)18(21)8-7-14-5-3-2-4-6-14;1-8(12(16)15(2)17-3)4-9-5-10(13)7-11(14)6-9;/h2-6,10-13H,7-9H2,1H3;5-8H,4H2,1-3H3;/t13-;8-;/m00./s1
InChIKeyCAWJZPIVYJVPHZ-IYCKEPERSA-N
XLogP6.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.40
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-difluorophenyl)-N-methoxy-N,2-dimethylpropanamide
CID 23589518
2-fluoro-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910298
2-amino-N-methoxy-N-methyl-3-methylidene-5-phenylpentanamide
CID 20800925
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
2-hydroxy-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910157
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
CID 135349152
(2R)-N-methoxy-N,2-dimethyl-5-oxo-5-phenylpentanamide
CID 161216773
(2S,3R)-3-amino-2-hydroxy-N-methoxy-N-methyl-4-phenylbutanamide
CID 57222497
(2S)-3-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 145175354
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
tert-butyl N-[(2S)-1-(3,5-difluorophenoxy)-3-oxo-5-phenylpentan-2-yl]carbamate
CID 70235481

Frequently Asked Questions

What is the IUPAC name of CID 158445253?
The IUPAC name of CID 158445253 (CID 158445253) is not available.
What is the SMILES notation for CID 158445253?
The canonical SMILES for CID 158445253 is CON(C)C(=O)[C@@H](C)Cc1cc(F)cc(F)c1.C[C@@H](Cc1cc(F)cc(F)c1)C(=O)CCc1ccccc1.[B].
What is the InChIKey of CID 158445253?
The InChIKey is CAWJZPIVYJVPHZ-IYCKEPERSA-N. The full InChI is InChI=1S/C18H18F2O.C12H15F2NO2.B/c1-13(9-15-10-16(19)12-17(20)11-15)18(21)8-7-14-5-3-2-4-6-14;1-8(12(16)15(2)17-3)4-9-5-10(13)7-11(14)6-9;/h2-6,10-13H,7-9H2,1H3;5-8H,4H2,1-3H3;/t13-;8-;/m00./s1.
What are the key properties of CID 158445253?
CID 158445253 has a molecular weight of 542.40 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158445253 is sourced from PubChem (CID 158445253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).