CID 174095830

C22H16BClF3N3O4 — CID 174095830

IUPAC—
SMILES[B][C@]1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4F)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C22H16BClF3N3O4/c23-21(6-5-17(31)29-19(21)33)30-10-12-7-11(1-3-14(12)18(30)32)9-28-20(34)22(26,27)15-4-2-13(24)8-16(15)25/h1-4,7-8H,5-6,9-10H2,(H,28,34)(H,29,31,33)/t21-/m0/s1
InChIKeyCNBGRXANGOPESB-NRFANRHFSA-N
MW489.65 g/mol
LogP2.14
Rot. Bonds5

About CID 174095830

CID 174095830 (PubChem CID 174095830) has the molecular formula C22H16BClF3N3O4 and a molecular weight of 489.65 g/mol.

Molecular Properties

Compound NameCID 174095830
PubChem CID174095830
Molecular FormulaC22H16BClF3N3O4
Molecular Weight489.65 g/mol
Exact Mass489.09
IUPAC Name—
SMILES[B][C@]1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4F)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C22H16BClF3N3O4/c23-21(6-5-17(31)29-19(21)33)30-10-12-7-11(1-3-14(12)18(30)32)9-28-20(34)22(26,27)15-4-2-13(24)8-16(15)25/h1-4,7-8H,5-6,9-10H2,(H,28,34)(H,29,31,33)/t21-/m0/s1
InChIKeyCNBGRXANGOPESB-NRFANRHFSA-N
XLogP2.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174030294
CID 174030294
CID 174030301
CID 174030301
2-[4-chloro-2-(trifluoromethoxy)phenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 118647031
2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 166818458
CID 174071294
CID 174071294
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
N-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 135326069
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[2-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 118647097
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(5-fluoro-2-pyridinyl)acetamide
CID 118647079
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylsulfanylphenyl)acetamide
CID 170312895
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-methyl-4-propan-2-yloxyphenyl)acetamide
CID 118646991

Frequently Asked Questions

What is the IUPAC name of CID 174095830?
The IUPAC name of CID 174095830 (CID 174095830) is not available.
What is the SMILES notation for CID 174095830?
The canonical SMILES for CID 174095830 is [B][C@]1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4F)ccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of CID 174095830?
The InChIKey is CNBGRXANGOPESB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16BClF3N3O4/c23-21(6-5-17(31)29-19(21)33)30-10-12-7-11(1-3-14(12)18(30)32)9-28-20(34)22(26,27)15-4-2-13(24)8-16(15)25/h1-4,7-8H,5-6,9-10H2,(H,28,34)(H,29,31,33)/t21-/m0/s1.
What are the key properties of CID 174095830?
CID 174095830 has a molecular weight of 489.65 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174095830 is sourced from PubChem (CID 174095830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).