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

C29H22BCl3F3N3O4 — CID 71576471

IUPACN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2ccc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)cc21
InChIInChI=1S/C29H22BCl3F3N3O4/c1-27(2)18-10-15(5-7-19(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)
InChIKeyWRWHJVREBNFERC-UHFFFAOYSA-N
MW650.68 g/mol
LogP6.36
Rot. Bonds5

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

N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (PubChem CID 71576471) has the molecular formula C29H22BCl3F3N3O4 and a molecular weight of 650.68 g/mol. Its IUPAC name is N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
PubChem CID71576471
Molecular FormulaC29H22BCl3F3N3O4
Molecular Weight650.68 g/mol
Exact Mass649.07
IUPAC NameN-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2ccc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)cc21
InChIInChI=1S/C29H22BCl3F3N3O4/c1-27(2)18-10-15(5-7-19(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)
InChIKeyWRWHJVREBNFERC-UHFFFAOYSA-N
XLogP6.36
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 56.36
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 N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-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-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (CID 71576471) is N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-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-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-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-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is CC1(C)OB(O)c2ccc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)cc21.
What is the InChIKey of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The InChIKey is WRWHJVREBNFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BCl3F3N3O4/c1-27(2)18-10-15(5-7-19(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).
What are the key properties of N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide has a molecular weight of 650.68 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is sourced from PubChem (CID 71576471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).