CID 162561475

C26H11BF13N3O2 — CID 162561475

IUPAC—
SMILES[B]c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)c1NC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1F
InChIInChI=1S/C26H11BF13N3O2/c27-16-9-13(22(29,24(32,33)34)25(35,36)37)8-15(23(30,31)26(38,39)40)19(16)43-21(45)14-2-1-3-17(18(14)28)42-20(44)12-6-4-11(10-41)5-7-12/h1-9H,(H,42,44)(H,43,45)
InChIKeyJLBAKGXCRVIKFR-UHFFFAOYSA-N
MW655.18 g/mol
LogP6.94
Rot. Bonds6

About CID 162561475

CID 162561475 (PubChem CID 162561475) has the molecular formula C26H11BF13N3O2 and a molecular weight of 655.18 g/mol.

Molecular Properties

Compound NameCID 162561475
PubChem CID162561475
Molecular FormulaC26H11BF13N3O2
Molecular Weight655.18 g/mol
Exact Mass655.07
IUPAC Name—
SMILES[B]c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)c1NC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1F
InChIInChI=1S/C26H11BF13N3O2/c27-16-9-13(22(29,24(32,33)34)25(35,36)37)8-15(23(30,31)26(38,39)40)19(16)43-21(45)14-2-1-3-17(18(14)28)42-20(44)12-6-4-11(10-41)5-7-12/h1-9H,(H,42,44)(H,43,45)
InChIKeyJLBAKGXCRVIKFR-UHFFFAOYSA-N
XLogP6.94
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.18
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288830
3-benzamido-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 153361413
3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide
CID 155051797
4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59226950
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide
CID 130328437
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 146573644
N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide
CID 170782750
2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide
CID 154036819
2-[(4-cyanobenzoyl)amino]-6-fluorobenzoic acid
CID 43442938
2-fluoro-3-(methylamino)-N-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-sulfanyl-6-(trifluoromethyl)phenyl]benzamide
CID 130328582
2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid
CID 126822242

Frequently Asked Questions

What is the IUPAC name of CID 162561475?
The IUPAC name of CID 162561475 (CID 162561475) is not available.
What is the SMILES notation for CID 162561475?
The canonical SMILES for CID 162561475 is [B]c1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)c1NC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1F.
What is the InChIKey of CID 162561475?
The InChIKey is JLBAKGXCRVIKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11BF13N3O2/c27-16-9-13(22(29,24(32,33)34)25(35,36)37)8-15(23(30,31)26(38,39)40)19(16)43-21(45)14-2-1-3-17(18(14)28)42-20(44)12-6-4-11(10-41)5-7-12/h1-9H,(H,42,44)(H,43,45).
What are the key properties of CID 162561475?
CID 162561475 has a molecular weight of 655.18 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162561475 is sourced from PubChem (CID 162561475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).