N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide

C31H24BCl3F3N3O4 — CID 71575831

IUPACN-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESO=C(NCc1ccc2c(c1)B(O)OC21CCCC1)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C31H24BCl3F3N3O4/c33-22-13-18(14-23(34)27(22)35)30(31(36,37)38)15-24(40-45-30)26-8-6-19(25-4-3-11-41(25)26)28(42)39-16-17-5-7-20-21(12-17)32(43)44-29(20)9-1-2-10-29/h3-8,11-14,43H,1-2,9-10,15-16H2,(H,39,42)
InChIKeyBCZXLWVFYWGRAH-UHFFFAOYSA-N
MW676.72 g/mol
LogP6.90
Rot. Bonds5

About N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide

N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (PubChem CID 71575831) has the molecular formula C31H24BCl3F3N3O4 and a molecular weight of 676.72 g/mol. Its IUPAC name is N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
PubChem CID71575831
Molecular FormulaC31H24BCl3F3N3O4
Molecular Weight676.72 g/mol
Exact Mass675.09
IUPAC NameN-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESO=C(NCc1ccc2c(c1)B(O)OC21CCCC1)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C31H24BCl3F3N3O4/c33-22-13-18(14-23(34)27(22)35)30(31(36,37)38)15-24(40-45-30)26-8-6-19(25-4-3-11-41(25)26)28(42)39-16-17-5-7-20-21(12-17)32(43)44-29(20)9-1-2-10-29/h3-8,11-14,43H,1-2,9-10,15-16H2,(H,39,42)
InChIKeyBCZXLWVFYWGRAH-UHFFFAOYSA-N
XLogP6.90
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The IUPAC name of N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (CID 71575831) is N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.
What is the SMILES notation for N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The canonical SMILES for N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is O=C(NCc1ccc2c(c1)B(O)OC21CCCC1)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)n2cccc12.
What is the InChIKey of N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The InChIKey is BCZXLWVFYWGRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BCl3F3N3O4/c33-22-13-18(14-23(34)27(22)35)30(31(36,37)38)15-24(40-45-30)26-8-6-19(25-4-3-11-41(25)26)28(42)39-16-17-5-7-20-21(12-17)32(43)44-29(20)9-1-2-10-29/h3-8,11-14,43H,1-2,9-10,15-16H2,(H,39,42).
What are the key properties of N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide has a molecular weight of 676.72 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclopentane]-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is sourced from PubChem (CID 71575831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).