CID 156823066

C17H18B2ClF3N3O3W- — CID 156823066

IUPAC—
SMILESC1CC1.O=[W].[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2CN1C(=O)CCC([NH-])C(N)=O
InChIInChI=1S/C14H12B2ClF3N3O2.C3H6.O.W/c15-13(16)7-4-9(17)8(14(18,19)20)3-6(7)5-23(13)11(24)2-1-10(21)12(22)25;1-2-3-1;;/h3-4,10,21H,1-2,5H2,(H2,22,25);1-3H2;;/q-1;;;
InChIKeyYZGCYFZFNFCGMJ-UHFFFAOYSA-N
MW610.26 g/mol
LogP2.88
Rot. Bonds4

About CID 156823066

CID 156823066 (PubChem CID 156823066) has the molecular formula C17H18B2ClF3N3O3W- and a molecular weight of 610.26 g/mol.

Molecular Properties

Compound NameCID 156823066
PubChem CID156823066
Molecular FormulaC17H18B2ClF3N3O3W-
Molecular Weight610.26 g/mol
Exact Mass610.07
IUPAC Name—
SMILESC1CC1.O=[W].[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2CN1C(=O)CCC([NH-])C(N)=O
InChIInChI=1S/C14H12B2ClF3N3O2.C3H6.O.W/c15-13(16)7-4-9(17)8(14(18,19)20)3-6(7)5-23(13)11(24)2-1-10(21)12(22)25;1-2-3-1;;/h3-4,10,21H,1-2,5H2,(H2,22,25);1-3H2;;/q-1;;;
InChIKeyYZGCYFZFNFCGMJ-UHFFFAOYSA-N
XLogP2.88
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
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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US20240299360, Example 41-1
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US20240299360, Example 40
CID 156823160
US20240299360, Example 71-1
CID 156823206
(2R)-N-[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]-5-oxopyrrolidine-2-carboxamide
CID 99835354
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 156822972
CID 156822972
CID 156823021
CID 156823021

Frequently Asked Questions

What is the IUPAC name of CID 156823066?
The IUPAC name of CID 156823066 (CID 156823066) is not available.
What is the SMILES notation for CID 156823066?
The canonical SMILES for CID 156823066 is C1CC1.O=[W].[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2CN1C(=O)CCC([NH-])C(N)=O.
What is the InChIKey of CID 156823066?
The InChIKey is YZGCYFZFNFCGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12B2ClF3N3O2.C3H6.O.W/c15-13(16)7-4-9(17)8(14(18,19)20)3-6(7)5-23(13)11(24)2-1-10(21)12(22)25;1-2-3-1;;/h3-4,10,21H,1-2,5H2,(H2,22,25);1-3H2;;/q-1;;;.
What are the key properties of CID 156823066?
CID 156823066 has a molecular weight of 610.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156823066 is sourced from PubChem (CID 156823066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).