CID 58718519

C20H15BF7NO4 — CID 58718519

IUPAC—
SMILES[B]C(=O)N[C@@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H15BF7NO4/c1-10(11-6-13(19(23,24)25)8-14(7-11)20(26,27)28)33-9-18(16(30)31,29-17(21)32)12-2-4-15(22)5-3-12/h2-8,10H,9H2,1H3,(H,29,32)(H,30,31)/t10-,18-/m1/s1
InChIKeySHRCMLIVTVJNKR-MLCYQJTMSA-N
MW477.14 g/mol
LogP4.80
Rot. Bonds7

About CID 58718519

CID 58718519 (PubChem CID 58718519) has the molecular formula C20H15BF7NO4 and a molecular weight of 477.14 g/mol.

Molecular Properties

Compound NameCID 58718519
PubChem CID58718519
Molecular FormulaC20H15BF7NO4
Molecular Weight477.14 g/mol
Exact Mass477.10
IUPAC Name—
SMILES[B]C(=O)N[C@@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H15BF7NO4/c1-10(11-6-13(19(23,24)25)8-14(7-11)20(26,27)28)33-9-18(16(30)31,29-17(21)32)12-2-4-15(22)5-3-12/h2-8,10H,9H2,1H3,(H,29,32)(H,30,31)/t10-,18-/m1/s1
InChIKeySHRCMLIVTVJNKR-MLCYQJTMSA-N
XLogP4.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.14
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[(1R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-oxoethoxy]acetate
CID 12990864
1-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-2-hydroxyethoxy]propan-2-one
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2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2-(2-hydroxyethoxy)ethanol
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ethyl (E,4S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylpent-2-enoate
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1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-amine;(E)-but-2-enedioic acid
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[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(methylamino)-3-oxopropan-2-yl]-methyl-methylidenephosphanium
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2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-methyl-4-phenylpentan-1-ol
CID 23574812
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
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3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 58718519?
The IUPAC name of CID 58718519 (CID 58718519) is not available.
What is the SMILES notation for CID 58718519?
The canonical SMILES for CID 58718519 is [B]C(=O)N[C@@](CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of CID 58718519?
The InChIKey is SHRCMLIVTVJNKR-MLCYQJTMSA-N. The full InChI is InChI=1S/C20H15BF7NO4/c1-10(11-6-13(19(23,24)25)8-14(7-11)20(26,27)28)33-9-18(16(30)31,29-17(21)32)12-2-4-15(22)5-3-12/h2-8,10H,9H2,1H3,(H,29,32)(H,30,31)/t10-,18-/m1/s1.
What are the key properties of CID 58718519?
CID 58718519 has a molecular weight of 477.14 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58718519 is sourced from PubChem (CID 58718519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).