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

C29H21BCl4F3N3O4 — CID 71576007

IUPACN-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)c(Cl)cc21
InChIInChI=1S/C29H21BCl4F3N3O4/c1-27(2)17-11-19(31)14(8-18(17)30(42)43-27)13-38-26(41)16-5-6-24(40-7-3-4-23(16)40)22-12-28(44-39-22,29(35,36)37)15-9-20(32)25(34)21(33)10-15/h3-11,42H,12-13H2,1-2H3,(H,38,41)
InChIKeyHRMIVQUCDIEWRD-UHFFFAOYSA-N
MW685.12 g/mol
LogP7.02
Rot. Bonds5

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

N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (PubChem CID 71576007) has the molecular formula C29H21BCl4F3N3O4 and a molecular weight of 685.12 g/mol. Its IUPAC name is N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
PubChem CID71576007
Molecular FormulaC29H21BCl4F3N3O4
Molecular Weight685.12 g/mol
Exact Mass683.03
IUPAC NameN-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)c(Cl)cc21
InChIInChI=1S/C29H21BCl4F3N3O4/c1-27(2)17-11-19(31)14(8-18(17)30(42)43-27)13-38-26(41)16-5-6-24(40-7-3-4-23(16)40)22-12-28(44-39-22,29(35,36)37)15-9-20(32)25(34)21(33)10-15/h3-11,42H,12-13H2,1-2H3,(H,38,41)
InChIKeyHRMIVQUCDIEWRD-UHFFFAOYSA-N
XLogP7.02
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.12
LogP ≤ 57.02
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-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-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-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide (CID 71576007) is N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-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-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-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-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide is CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)n4cccc34)c(Cl)cc21.
What is the InChIKey of N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
The InChIKey is HRMIVQUCDIEWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BCl4F3N3O4/c1-27(2)17-11-19(31)14(8-18(17)30(42)43-27)13-38-26(41)16-5-6-24(40-7-3-4-23(16)40)22-12-28(44-39-22,29(35,36)37)15-9-20(32)25(34)21(33)10-15/h3-11,42H,12-13H2,1-2H3,(H,38,41).
What are the key properties of N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide?
N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-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 685.12 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-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 71576007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).