CID 156822867

C17H18B2F3N2O3V2- — CID 156822867

IUPAC—
SMILESO=[V].[B]C1([B])c2cc(CC)c(C(F)(F)F)cc2CN1C(=O)CCC([NH-])[C-]=O.[CH3-].[V+2]
InChIInChI=1S/C16H15B2F3N2O2.CH3.O.2V/c1-2-9-5-12-10(6-13(9)16(19,20)21)7-23(15(12,17)18)14(25)4-3-11(22)8-24;;;;/h5-6,11,22H,2-4,7H2,1H3;1H3;;;/q-2;-1;;;+2
InChIKeyMQELLEFRMWTPCN-UHFFFAOYSA-N
MW478.85 g/mol
LogP2.69
Rot. Bonds5

About CID 156822867

CID 156822867 (PubChem CID 156822867) has the molecular formula C17H18B2F3N2O3V2- and a molecular weight of 478.85 g/mol.

Molecular Properties

Compound NameCID 156822867
PubChem CID156822867
Molecular FormulaC17H18B2F3N2O3V2-
Molecular Weight478.85 g/mol
Exact Mass479.03
IUPAC Name—
SMILESO=[V].[B]C1([B])c2cc(CC)c(C(F)(F)F)cc2CN1C(=O)CCC([NH-])[C-]=O.[CH3-].[V+2]
InChIInChI=1S/C16H15B2F3N2O2.CH3.O.2V/c1-2-9-5-12-10(6-13(9)16(19,20)21)7-23(15(12,17)18)14(25)4-3-11(22)8-24;;;;/h5-6,11,22H,2-4,7H2,1H3;1H3;;;/q-2;-1;;;+2
InChIKeyMQELLEFRMWTPCN-UHFFFAOYSA-N
XLogP2.69
TPSA78.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 52.69
H-Bond Donors ≤ 50
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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(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
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(2S)-1-cyclobutyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
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(2S)-1-ethyl-5-oxo-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
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CID 67609939
(2S,3S)-2-amino-3-methyl-1-(5-methylisoindolin-2-yl)pentan-1-one
CID 44560454
(2S,3R)-2-amino-3-methyl-1-(5-methylisoindolin-2-yl)pentan-1-one
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(2S,3S)-2-amino-1-(5-tert-butylisoindolin-2-yl)-3-methylpentan-1-one
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Frequently Asked Questions

What is the IUPAC name of CID 156822867?
The IUPAC name of CID 156822867 (CID 156822867) is not available.
What is the SMILES notation for CID 156822867?
The canonical SMILES for CID 156822867 is O=[V].[B]C1([B])c2cc(CC)c(C(F)(F)F)cc2CN1C(=O)CCC([NH-])[C-]=O.[CH3-].[V+2].
What is the InChIKey of CID 156822867?
The InChIKey is MQELLEFRMWTPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15B2F3N2O2.CH3.O.2V/c1-2-9-5-12-10(6-13(9)16(19,20)21)7-23(15(12,17)18)14(25)4-3-11(22)8-24;;;;/h5-6,11,22H,2-4,7H2,1H3;1H3;;;/q-2;-1;;;+2.
What are the key properties of CID 156822867?
CID 156822867 has a molecular weight of 478.85 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156822867 is sourced from PubChem (CID 156822867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).