CID 156717430

C28H24BF4N3O3 — CID 156717430

IUPAC—
SMILES[B]c1cccc(C(F)(F)F)c1Cn1c(C)c(-c2cccc(OC)c2F)c(=O)n(CC(N)c2ccccc2)c1=O
InChIInChI=1S/C28H24BF4N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3
InChIKeyKFBWJUPQSAPHFY-UHFFFAOYSA-N
MW537.32 g/mol
LogP3.69
Rot. Bonds7

About CID 156717430

CID 156717430 (PubChem CID 156717430) has the molecular formula C28H24BF4N3O3 and a molecular weight of 537.32 g/mol.

Molecular Properties

Compound NameCID 156717430
PubChem CID156717430
Molecular FormulaC28H24BF4N3O3
Molecular Weight537.32 g/mol
Exact Mass537.18
IUPAC Name—
SMILES[B]c1cccc(C(F)(F)F)c1Cn1c(C)c(-c2cccc(OC)c2F)c(=O)n(CC(N)c2ccccc2)c1=O
InChIInChI=1S/C28H24BF4N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3
InChIKeyKFBWJUPQSAPHFY-UHFFFAOYSA-N
XLogP3.69
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-amino-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 11478550
3-[(2R)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 11387949
3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propanoic acid
CID 25156946
4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal
CID 170436003
4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile
CID 155146332
4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethoxy]amino]butanoic acid
CID 167278377
6-(2-amino-2-phenylethyl)-8-(2-fluoro-3-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 22716570
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-hydroxy-6-methylpyrimidin-1-ium-4-one
CID 162614703
3,4,4-trideuterio-4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 164832253
2,2,4-trideuterio-4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 164832254
sodium 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
CID 24785956
3-(2-amino-2-phenylethyl)-1-[(2,6-difluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 22507040

Frequently Asked Questions

What is the IUPAC name of CID 156717430?
The IUPAC name of CID 156717430 (CID 156717430) is not available.
What is the SMILES notation for CID 156717430?
The canonical SMILES for CID 156717430 is [B]c1cccc(C(F)(F)F)c1Cn1c(C)c(-c2cccc(OC)c2F)c(=O)n(CC(N)c2ccccc2)c1=O.
What is the InChIKey of CID 156717430?
The InChIKey is KFBWJUPQSAPHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BF4N3O3/c1-16-24(18-10-6-13-23(39-2)25(18)30)26(37)36(15-22(34)17-8-4-3-5-9-17)27(38)35(16)14-19-20(28(31,32)33)11-7-12-21(19)29/h3-13,22H,14-15,34H2,1-2H3.
What are the key properties of CID 156717430?
CID 156717430 has a molecular weight of 537.32 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156717430 is sourced from PubChem (CID 156717430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).