CID 156822972

C20H28B2F3N3O3V2-2 — CID 156822972

IUPAC—
SMILESCC.O=[V].[B]C1([B])c2cc(CC)c(C(F)(F)F)cc2[C@@H](C)N1C(=O)CCC([NH-])C(N)=O.[CH3-].[V]
InChIInChI=1S/C17H19B2F3N3O2.C2H6.CH3.O.2V/c1-3-9-6-12-10(7-11(9)17(20,21)22)8(2)25(16(12,18)19)14(26)5-4-13(23)15(24)27;1-2;;;;/h6-8,13,23H,3-5H2,1-2H3,(H2,24,27);1-2H3;1H3;;;/q-1;;-1;;;/t8-,13?;;;;;/m1...../s1
InChIKeyZVAOMVQYXWDKFI-SAWOYFTFSA-N
MW538.97 g/mol
LogP3.66
Rot. Bonds5

About CID 156822972

CID 156822972 (PubChem CID 156822972) has the molecular formula C20H28B2F3N3O3V2-2 and a molecular weight of 538.97 g/mol.

Molecular Properties

Compound NameCID 156822972
PubChem CID156822972
Molecular FormulaC20H28B2F3N3O3V2-2
Molecular Weight538.97 g/mol
Exact Mass539.12
IUPAC Name—
SMILESCC.O=[V].[B]C1([B])c2cc(CC)c(C(F)(F)F)cc2[C@@H](C)N1C(=O)CCC([NH-])C(N)=O.[CH3-].[V]
InChIInChI=1S/C17H19B2F3N3O2.C2H6.CH3.O.2V/c1-3-9-6-12-10(7-11(9)17(20,21)22)8(2)25(16(12,18)19)14(26)5-4-13(23)15(24)27;1-2;;;;/h6-8,13,23H,3-5H2,1-2H3,(H2,24,27);1-2H3;1H3;;;/q-1;;-1;;;/t8-,13?;;;;;/m1...../s1
InChIKeyZVAOMVQYXWDKFI-SAWOYFTFSA-N
XLogP3.66
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.97
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-{[(3S,5S)-5-(pyrrolidin-1-ylcarbonyl)pyrrolidin-3-yl]carbonyl}-5-(trifluoromethyl)-2,3-dihydro-1H-isoindole
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(R)-9-butyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11187156
(2S)-1-ethyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49864951
(2S)-1-ethyl-5-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49864952
(2S)-1-methyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 67460166
(2S)-N-[(2,4-dimethylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67460663
N-{[2-cyano-3-(trifluoromethyl)phenyl]methyl}-1-ethyl-5-oxoprolinamide
CID 67461070
N-[(2,3-dimethylphenyl)methyl]-1-ethyl-5-oxoprolinamide
CID 67461792
(2S)-1-cyclobutyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 67462045
(2S)-1-ethyl-5-oxo-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 67464438
(2S)-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 67609939
(2S,3S)-2-amino-3-methyl-1-(5-methylisoindolin-2-yl)pentan-1-one
CID 44560454

Frequently Asked Questions

What is the IUPAC name of CID 156822972?
The IUPAC name of CID 156822972 (CID 156822972) is not available.
What is the SMILES notation for CID 156822972?
The canonical SMILES for CID 156822972 is CC.O=[V].[B]C1([B])c2cc(CC)c(C(F)(F)F)cc2[C@@H](C)N1C(=O)CCC([NH-])C(N)=O.[CH3-].[V].
What is the InChIKey of CID 156822972?
The InChIKey is ZVAOMVQYXWDKFI-SAWOYFTFSA-N. The full InChI is InChI=1S/C17H19B2F3N3O2.C2H6.CH3.O.2V/c1-3-9-6-12-10(7-11(9)17(20,21)22)8(2)25(16(12,18)19)14(26)5-4-13(23)15(24)27;1-2;;;;/h6-8,13,23H,3-5H2,1-2H3,(H2,24,27);1-2H3;1H3;;;/q-1;;-1;;;/t8-,13?;;;;;/m1...../s1.
What are the key properties of CID 156822972?
CID 156822972 has a molecular weight of 538.97 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156822972 is sourced from PubChem (CID 156822972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).