5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide

C29H22BCl2F4N3O4 — CID 71576428

IUPAC5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NO[C@](c5cc(Cl)c(F)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21
InChIInChI=1S/C29H22BCl2F4N3O4/c1-27(2)18-7-5-15(10-19(18)30(41)42-27)14-37-26(40)17-6-8-24(39-9-3-4-23(17)39)22-13-28(43-38-22,29(34,35)36)16-11-20(31)25(33)21(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)/t28-/m1/s1
InChIKeyOENPZOSMWSCLLW-MUUNZHRXSA-N
MW634.22 g/mol
LogP5.85
Rot. Bonds5

About 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide

5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (PubChem CID 71576428) has the molecular formula C29H22BCl2F4N3O4 and a molecular weight of 634.22 g/mol. Its IUPAC name is 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide.

Molecular Properties

Compound Name5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
PubChem CID71576428
Molecular FormulaC29H22BCl2F4N3O4
Molecular Weight634.22 g/mol
Exact Mass633.10
IUPAC Name5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NO[C@](c5cc(Cl)c(F)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21
InChIInChI=1S/C29H22BCl2F4N3O4/c1-27(2)18-7-5-15(10-19(18)30(41)42-27)14-37-26(40)17-6-8-24(39-9-3-4-23(17)39)22-13-28(43-38-22,29(34,35)36)16-11-20(31)25(33)21(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)/t28-/m1/s1
InChIKeyOENPZOSMWSCLLW-MUUNZHRXSA-N
XLogP5.85
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.22
LogP ≤ 55.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?
The IUPAC name of 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide (CID 71576428) is 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide.
What is the SMILES notation for 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?
The canonical SMILES for 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide is CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NO[C@](c5cc(Cl)c(F)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21.
What is the InChIKey of 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?
The InChIKey is OENPZOSMWSCLLW-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H22BCl2F4N3O4/c1-27(2)18-7-5-15(10-19(18)30(41)42-27)14-37-26(40)17-6-8-24(39-9-3-4-23(17)39)22-13-28(43-38-22,29(34,35)36)16-11-20(31)25(33)21(32)12-16/h3-12,41H,13-14H2,1-2H3,(H,37,40)/t28-/m1/s1.
What are the key properties of 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide?
5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide has a molecular weight of 634.22 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]indolizine-8-carboxamide is sourced from PubChem (CID 71576428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).