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

C30H24BCl3F3N3O4 — CID 71575834

IUPACN-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2cc(CCNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21
InChIInChI=1S/C30H24BCl3F3N3O4/c1-28(2)19-7-5-16(12-20(19)31(42)43-28)9-10-38-27(41)18-6-8-25(40-11-3-4-24(18)40)23-15-29(44-39-23,30(35,36)37)17-13-21(32)26(34)22(33)14-17/h3-8,11-14,42H,9-10,15H2,1-2H3,(H,38,41)
InChIKeyDKRGAMRBGFYZDC-UHFFFAOYSA-N
MW664.70 g/mol
LogP6.41
Rot. Bonds6

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

N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (PubChem CID 71575834) has the molecular formula C30H24BCl3F3N3O4 and a molecular weight of 664.70 g/mol. Its IUPAC name is N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
PubChem CID71575834
Molecular FormulaC30H24BCl3F3N3O4
Molecular Weight664.70 g/mol
Exact Mass663.09
IUPAC NameN-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2cc(CCNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21
InChIInChI=1S/C30H24BCl3F3N3O4/c1-28(2)19-7-5-16(12-20(19)31(42)43-28)9-10-38-27(41)18-6-8-25(40-11-3-4-24(18)40)23-15-29(44-39-23,30(35,36)37)17-13-21(32)26(34)22(33)14-17/h3-8,11-14,42H,9-10,15H2,1-2H3,(H,38,41)
InChIKeyDKRGAMRBGFYZDC-UHFFFAOYSA-N
XLogP6.41
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 56.41
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-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The IUPAC name of N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (CID 71575834) is N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.
What is the SMILES notation for N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The canonical SMILES for N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is CC1(C)OB(O)c2cc(CCNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)ccc21.
What is the InChIKey of N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The InChIKey is DKRGAMRBGFYZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BCl3F3N3O4/c1-28(2)19-7-5-16(12-20(19)31(42)43-28)9-10-38-27(41)18-6-8-25(40-11-3-4-24(18)40)23-15-29(44-39-23,30(35,36)37)17-13-21(32)26(34)22(33)14-17/h3-8,11-14,42H,9-10,15H2,1-2H3,(H,38,41).
What are the key properties of N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide has a molecular weight of 664.70 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is sourced from PubChem (CID 71575834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).