CID 142516998

C21H10B2BrF7N2O5 — CID 142516998

IUPAC—
SMILES[B]C([B])(O)Oc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(F)c1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C21H10B2BrF7N2O5/c22-20(23,35)38-13-8-9(37-21(29,30)31)4-6-11(13)36-12-7-5-10(19(26,27)28)17(25)16(12)18(34)33-15-3-1-2-14(24)32-15/h1-8,35H,(H,32,33,34)
InChIKeyZOOFVORBGRYTCJ-UHFFFAOYSA-N
MW604.83 g/mol
LogP5.26
Rot. Bonds7

About CID 142516998

CID 142516998 (PubChem CID 142516998) has the molecular formula C21H10B2BrF7N2O5 and a molecular weight of 604.83 g/mol.

Molecular Properties

Compound NameCID 142516998
PubChem CID142516998
Molecular FormulaC21H10B2BrF7N2O5
Molecular Weight604.83 g/mol
Exact Mass603.98
IUPAC Name—
SMILES[B]C([B])(O)Oc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(F)c1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C21H10B2BrF7N2O5/c22-20(23,35)38-13-8-9(37-21(29,30)31)4-6-11(13)36-12-7-5-10(19(26,27)28)17(25)16(12)18(34)33-15-3-1-2-14(24)32-15/h1-8,35H,(H,32,33,34)
InChIKeyZOOFVORBGRYTCJ-UHFFFAOYSA-N
XLogP5.26
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-carbamoylphenyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410906
N-[3-(dimethylcarbamoyl)phenyl]-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410898
methyl 5-[[2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-6-methylpyridine-2-carboxylate
CID 137406473
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406615
4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-N,N-dimethylpyridine-2-carboxamide
CID 137410927
N-(4-carbamoylphenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410942
N-(6-acetyl-5-fluoro-2-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxamide
CID 159757221
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406529
4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 154645325
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
N-(3-acetyl-4-aminophenyl)-6-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-3-(trifluoromethyl)benzamide
CID 142516919
4-[[2-[2-(dimethylamino)ethoxy]-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 167370841

Frequently Asked Questions

What is the IUPAC name of CID 142516998?
The IUPAC name of CID 142516998 (CID 142516998) is not available.
What is the SMILES notation for CID 142516998?
The canonical SMILES for CID 142516998 is [B]C([B])(O)Oc1cc(OC(F)(F)F)ccc1Oc1ccc(C(F)(F)F)c(F)c1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of CID 142516998?
The InChIKey is ZOOFVORBGRYTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10B2BrF7N2O5/c22-20(23,35)38-13-8-9(37-21(29,30)31)4-6-11(13)36-12-7-5-10(19(26,27)28)17(25)16(12)18(34)33-15-3-1-2-14(24)32-15/h1-8,35H,(H,32,33,34).
What are the key properties of CID 142516998?
CID 142516998 has a molecular weight of 604.83 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142516998 is sourced from PubChem (CID 142516998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).