CID 163296582

C19H22B5ClFN3O7 — CID 163296582

IUPAC—
SMILES[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/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/h2-4,12,32-36H,5-8H2,1H3,(H,27,31)(H,28,30)
InChIKeyHQOLNLSVMPFDDA-UHFFFAOYSA-N
MW512.91 g/mol
LogP-4.48
Rot. Bonds8

About CID 163296582

CID 163296582 (PubChem CID 163296582) has the molecular formula C19H22B5ClFN3O7 and a molecular weight of 512.91 g/mol.

Molecular Properties

Compound NameCID 163296582
PubChem CID163296582
Molecular FormulaC19H22B5ClFN3O7
Molecular Weight512.91 g/mol
Exact Mass513.16
IUPAC Name—
SMILES[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/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/h2-4,12,32-36H,5-8H2,1H3,(H,27,31)(H,28,30)
InChIKeyHQOLNLSVMPFDDA-UHFFFAOYSA-N
XLogP-4.48
TPSA162.59 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.91
LogP ≤ 5-4.48
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 163296581
CID 163296581
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
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
3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
CID 126736709

Frequently Asked Questions

What is the IUPAC name of CID 163296582?
The IUPAC name of CID 163296582 (CID 163296582) is not available.
What is the SMILES notation for CID 163296582?
The canonical SMILES for CID 163296582 is [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 163296582?
The InChIKey is HQOLNLSVMPFDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22B5ClFN3O7/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/h2-4,12,32-36H,5-8H2,1H3,(H,27,31)(H,28,30).
What are the key properties of CID 163296582?
CID 163296582 has a molecular weight of 512.91 g/mol, XLogP of -4.48, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163296582 is sourced from PubChem (CID 163296582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).