CID 156823021

C17H17B2ClCsF3N3O3- — CID 156823021

IUPAC—
SMILES[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CC[CH-]C(=O)NC(N)=O.[CH3-].[Cs+]
InChIInChI=1S/C16H14B2ClF3N3O3.CH3.Cs/c1-7-8-5-10(16(20,21)22)11(19)6-9(8)15(17,18)25(7)13(27)4-2-3-12(26)24-14(23)28;;/h3,5-7H,2,4H2,1H3,(H3,23,24,26,28);1H3;/q2*-1;+1
InChIKeyRTVUSAONABULTC-UHFFFAOYSA-N
MW558.32 g/mol
LogP-0.66
Rot. Bonds4

About CID 156823021

CID 156823021 (PubChem CID 156823021) has the molecular formula C17H17B2ClCsF3N3O3- and a molecular weight of 558.32 g/mol.

Molecular Properties

Compound NameCID 156823021
PubChem CID156823021
Molecular FormulaC17H17B2ClCsF3N3O3-
Molecular Weight558.32 g/mol
Exact Mass558.02
IUPAC Name—
SMILES[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CC[CH-]C(=O)NC(N)=O.[CH3-].[Cs+]
InChIInChI=1S/C16H14B2ClF3N3O3.CH3.Cs/c1-7-8-5-10(16(20,21)22)11(19)6-9(8)15(17,18)25(7)13(27)4-2-3-12(26)24-14(23)28;;/h3,5-7H,2,4H2,1H3,(H3,23,24,26,28);1H3;/q2*-1;+1
InChIKeyRTVUSAONABULTC-UHFFFAOYSA-N
XLogP-0.66
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
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

US20240299360, Example 41
CID 156823008
US20240299360, Example 41-1
CID 156823051
US20240299360, Example 40
CID 156823160
US20240299360, Example 71-1
CID 156823206
5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
CID 156822886
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156822887
CID 156822926
CID 156822926
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822957
CID 156823066
CID 156823066
5-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156823232
(1R)-5-chloro-N-[[(4R)-4-cyclopropyl-2,5-dioxoimidazolidin-4-yl]methyl]-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 162696798

Frequently Asked Questions

What is the IUPAC name of CID 156823021?
The IUPAC name of CID 156823021 (CID 156823021) is not available.
What is the SMILES notation for CID 156823021?
The canonical SMILES for CID 156823021 is [B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CC[CH-]C(=O)NC(N)=O.[CH3-].[Cs+].
What is the InChIKey of CID 156823021?
The InChIKey is RTVUSAONABULTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14B2ClF3N3O3.CH3.Cs/c1-7-8-5-10(16(20,21)22)11(19)6-9(8)15(17,18)25(7)13(27)4-2-3-12(26)24-14(23)28;;/h3,5-7H,2,4H2,1H3,(H3,23,24,26,28);1H3;/q2*-1;+1.
What are the key properties of CID 156823021?
CID 156823021 has a molecular weight of 558.32 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156823021 is sourced from PubChem (CID 156823021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).