CID 176572835

C16H12BF3N4O2S — CID 176572835

IUPAC—
SMILES[B]c1nnc(CN2C(=O)N(C(c3ccccc3)C(F)(F)F)C(=O)C23CC3)s1
InChIInChI=1S/C16H12BF3N4O2S/c17-13-22-21-10(27-13)8-23-14(26)24(12(25)15(23)6-7-15)11(16(18,19)20)9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyGQEOXMOCFQTMON-UHFFFAOYSA-N
MW392.17 g/mol
LogP1.93
Rot. Bonds4

About CID 176572835

CID 176572835 (PubChem CID 176572835) has the molecular formula C16H12BF3N4O2S and a molecular weight of 392.17 g/mol.

Molecular Properties

Compound NameCID 176572835
PubChem CID176572835
Molecular FormulaC16H12BF3N4O2S
Molecular Weight392.17 g/mol
Exact Mass392.07
IUPAC Name—
SMILES[B]c1nnc(CN2C(=O)N(C(c3ccccc3)C(F)(F)F)C(=O)C23CC3)s1
InChIInChI=1S/C16H12BF3N4O2S/c17-13-22-21-10(27-13)8-23-14(26)24(12(25)15(23)6-7-15)11(16(18,19)20)9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeyGQEOXMOCFQTMON-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Benzyl-4-((5-(3,5-difluoro-4-hydroxy-6-(trifluoromethyl)pyridin-2-yl)-1,3,4-thiadiazol-2-yl)methyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679624
6-Benzyl-4-((5-(5-fluoro-6-hydroxy-4-(trifluoromethyl)pyridin-2-yl)-1,3,4-thiadiazol-2-yl)methyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679626
6-Benzyl-4-((5-(5-fluoro-6-hydroxypyridin-2-yl)-1,3,4-thiadiazol-2-yl)methyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679634
(R)-4-((5-(5-fluoro-6-hydroxypyridin-2-yl)-1,3,4-thiadiazol-2-yl)methyl)-6-(1-phenylethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679639
(S)-4-((5-(5-fluoro-6-hydroxypyridin-2-yl)-1,3,4-thiadiazol-2-yl)methyl)-6-(1-phenylethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679640
(S)-4-((5-(5-fluoro-6-hydroxypyridin-2-yl)-1,3,4-thiadiazol-2-yl)methyl)-6-(2,2,2-trifluoro-1-phenylethyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679648
6-(1-(2,4-Difluorophenyl)-2,2,2-trifluoroethyl)-4-((5-(5-fluoro-6-hydroxypyridin-2-yl)-1,3,4-thiadiazol-2-yl)methyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679649
4-((5-(5-Fluoro-6-hydroxypyridin-2-yl)-1,3,4-thiadiazol-2-yl)methyl)-6-(1-phenylcyclopropyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 175679661
4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[(1R)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 176237326
4-[(5-Bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 176237413
4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 176237416
4-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]-6-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 176237417

Frequently Asked Questions

What is the IUPAC name of CID 176572835?
The IUPAC name of CID 176572835 (CID 176572835) is not available.
What is the SMILES notation for CID 176572835?
The canonical SMILES for CID 176572835 is [B]c1nnc(CN2C(=O)N(C(c3ccccc3)C(F)(F)F)C(=O)C23CC3)s1.
What is the InChIKey of CID 176572835?
The InChIKey is GQEOXMOCFQTMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BF3N4O2S/c17-13-22-21-10(27-13)8-23-14(26)24(12(25)15(23)6-7-15)11(16(18,19)20)9-4-2-1-3-5-9/h1-5,11H,6-8H2.
What are the key properties of CID 176572835?
CID 176572835 has a molecular weight of 392.17 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176572835 is sourced from PubChem (CID 176572835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).