CID 159459135

C28H29BF3N4O3 — CID 159459135

IUPAC—
SMILESCOC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H29BF3N4O3/c1-39-27(38)17-22-5-3-2-4-21(22)8-11-25-24(28(30,31)32)18-33-26(34-25)16-20-6-9-23(10-7-20)35-12-14-36(15-13-35)29-19-37/h2-7,9-10,18-19H,8,11-17H2,1H3
InChIKeyKKQWFNWBKLCODQ-UHFFFAOYSA-N
MW537.37 g/mol
LogP3.52
Rot. Bonds10

About CID 159459135

CID 159459135 (PubChem CID 159459135) has the molecular formula C28H29BF3N4O3 and a molecular weight of 537.37 g/mol.

Molecular Properties

Compound NameCID 159459135
PubChem CID159459135
Molecular FormulaC28H29BF3N4O3
Molecular Weight537.37 g/mol
Exact Mass537.23
IUPAC Name—
SMILESCOC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H29BF3N4O3/c1-39-27(38)17-22-5-3-2-4-21(22)8-11-25-24(28(30,31)32)18-33-26(34-25)16-20-6-9-23(10-7-20)35-12-14-36(15-13-35)29-19-37/h2-7,9-10,18-19H,8,11-17H2,1H3
InChIKeyKKQWFNWBKLCODQ-UHFFFAOYSA-N
XLogP3.52
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 161098678
CID 158164261
CID 158164261
[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
CID 174711745
CID 158176669
CID 158176669
CID 90049683
CID 90049683
CID 162098481
CID 162098481
methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate
CID 159288336
2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 167689424
3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid
CID 90007906
methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
CID 161305680
CID 158394259
CID 158394259
1-[2-[2-[2-[(6-butan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
CID 161312581

Frequently Asked Questions

What is the IUPAC name of CID 159459135?
The IUPAC name of CID 159459135 (CID 159459135) is not available.
What is the SMILES notation for CID 159459135?
The canonical SMILES for CID 159459135 is COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of CID 159459135?
The InChIKey is KKQWFNWBKLCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BF3N4O3/c1-39-27(38)17-22-5-3-2-4-21(22)8-11-25-24(28(30,31)32)18-33-26(34-25)16-20-6-9-23(10-7-20)35-12-14-36(15-13-35)29-19-37/h2-7,9-10,18-19H,8,11-17H2,1H3.
What are the key properties of CID 159459135?
CID 159459135 has a molecular weight of 537.37 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159459135 is sourced from PubChem (CID 159459135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).