N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide

C30H24BCl3F3N3O4 — CID 71575947

IUPACN-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
SMILESCC(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2cccn12)c1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C30H24BCl3F3N3O4/c1-15(16-6-8-19-20(11-16)31(42)43-28(19,2)3)38-27(41)25-9-7-18(24-5-4-10-40(24)25)23-14-29(44-39-23,30(35,36)37)17-12-21(32)26(34)22(33)13-17/h4-13,15,42H,14H2,1-3H3,(H,38,41)
InChIKeyAAQKNTGOMKSCGI-UHFFFAOYSA-N
MW664.70 g/mol
LogP6.93
Rot. Bonds5

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

N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide (PubChem CID 71575947) has the molecular formula C30H24BCl3F3N3O4 and a molecular weight of 664.70 g/mol. Its IUPAC name is N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
PubChem CID71575947
Molecular FormulaC30H24BCl3F3N3O4
Molecular Weight664.70 g/mol
Exact Mass663.09
IUPAC NameN-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
SMILESCC(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2cccn12)c1ccc2c(c1)B(O)OC2(C)C
InChIInChI=1S/C30H24BCl3F3N3O4/c1-15(16-6-8-19-20(11-16)31(42)43-28(19,2)3)38-27(41)25-9-7-18(24-5-4-10-40(24)25)23-14-29(44-39-23,30(35,36)37)17-12-21(32)26(34)22(33)13-17/h4-13,15,42H,14H2,1-3H3,(H,38,41)
InChIKeyAAQKNTGOMKSCGI-UHFFFAOYSA-N
XLogP6.93
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 56.93
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-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The IUPAC name of N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide (CID 71575947) is N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide.
What is the SMILES notation for N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The canonical SMILES for N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide is CC(NC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2cccn12)c1ccc2c(c1)B(O)OC2(C)C.
What is the InChIKey of N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The InChIKey is AAQKNTGOMKSCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BCl3F3N3O4/c1-15(16-6-8-19-20(11-16)31(42)43-28(19,2)3)38-27(41)25-9-7-18(24-5-4-10-40(24)25)23-14-29(44-39-23,30(35,36)37)17-12-21(32)26(34)22(33)13-17/h4-13,15,42H,14H2,1-3H3,(H,38,41).
What are the key properties of N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide has a molecular weight of 664.70 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide is sourced from PubChem (CID 71575947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).