CID 163296581

C21H28B5ClFN3O7 — CID 163296581

IUPAC—
SMILESCC.[B]C1(O)CN(CC(=O)NC(C)(C([B])([B])O)C([B])(O)O)CC([B])(O)C1CNC(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C19H22B5ClFN3O7.C2H6/c1-15(18(22,23)34,19(24,35)36)28-13(30)6-29-7-16(20,32)12(17(21,33)8-29)5-27-14(31)9-2-10(25)4-11(26)3-9;1-2/h2-4,12,32-36H,5-8H2,1H3,(H,27,31)(H,28,30);1-2H3
InChIKeyZKBMYKFWOUZRPD-UHFFFAOYSA-N
MW542.98 g/mol
LogP-3.45
Rot. Bonds8

About CID 163296581

CID 163296581 (PubChem CID 163296581) has the molecular formula C21H28B5ClFN3O7 and a molecular weight of 542.98 g/mol.

Molecular Properties

Compound NameCID 163296581
PubChem CID163296581
Molecular FormulaC21H28B5ClFN3O7
Molecular Weight542.98 g/mol
Exact Mass543.21
IUPAC Name—
SMILESCC.[B]C1(O)CN(CC(=O)NC(C)(C([B])([B])O)C([B])(O)O)CC([B])(O)C1CNC(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C19H22B5ClFN3O7.C2H6/c1-15(18(22,23)34,19(24,35)36)28-13(30)6-29-7-16(20,32)12(17(21,33)8-29)5-27-14(31)9-2-10(25)4-11(26)3-9;1-2/h2-4,12,32-36H,5-8H2,1H3,(H,27,31)(H,28,30);1-2H3
InChIKeyZKBMYKFWOUZRPD-UHFFFAOYSA-N
XLogP-3.45
TPSA162.59 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 5-3.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 163296582
CID 163296582
CID 163296591
CID 163296591
CID 174006034
CID 174006034
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
CID 163296589
CID 163296589
CID 163296590
CID 163296590
3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
CID 169216257
3,5-dichloro-N-[[1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 170152750
3-chloro-N-ethyl-5-fluorobenzamide
CID 125115811
3-chloro-5-fluoro-N-[[(5S)-8-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
CID 144968662
3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 59455789
N-(3-chloro-5-fluorophenyl)-2-[2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetamide
CID 169215233

Frequently Asked Questions

What is the IUPAC name of CID 163296581?
The IUPAC name of CID 163296581 (CID 163296581) is not available.
What is the SMILES notation for CID 163296581?
The canonical SMILES for CID 163296581 is CC.[B]C1(O)CN(CC(=O)NC(C)(C([B])([B])O)C([B])(O)O)CC([B])(O)C1CNC(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of CID 163296581?
The InChIKey is ZKBMYKFWOUZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22B5ClFN3O7.C2H6/c1-15(18(22,23)34,19(24,35)36)28-13(30)6-29-7-16(20,32)12(17(21,33)8-29)5-27-14(31)9-2-10(25)4-11(26)3-9;1-2/h2-4,12,32-36H,5-8H2,1H3,(H,27,31)(H,28,30);1-2H3.
What are the key properties of CID 163296581?
CID 163296581 has a molecular weight of 542.98 g/mol, XLogP of -3.45, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163296581 is sourced from PubChem (CID 163296581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).