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

C29H21BCl3F4N3O4 — CID 71576006

IUPACN-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)cc(F)c21
InChIInChI=1S/C29H21BCl3F4N3O4/c1-27(2)24-17(30(42)43-27)8-14(9-20(24)34)13-38-26(41)23-6-5-16(22-4-3-7-40(22)23)21-12-28(44-39-21,29(35,36)37)15-10-18(31)25(33)19(32)11-15/h3-11,42H,12-13H2,1-2H3,(H,38,41)
InChIKeyLMFDQRYHICDPOX-UHFFFAOYSA-N
MW668.67 g/mol
LogP6.50
Rot. Bonds5

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

N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide (PubChem CID 71576006) has the molecular formula C29H21BCl3F4N3O4 and a molecular weight of 668.67 g/mol. Its IUPAC name is N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
PubChem CID71576006
Molecular FormulaC29H21BCl3F4N3O4
Molecular Weight668.67 g/mol
Exact Mass667.06
IUPAC NameN-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide
SMILESCC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)cc(F)c21
InChIInChI=1S/C29H21BCl3F4N3O4/c1-27(2)24-17(30(42)43-27)8-14(9-20(24)34)13-38-26(41)23-6-5-16(22-4-3-7-40(22)23)21-12-28(44-39-21,29(35,36)37)15-10-18(31)25(33)19(32)11-15/h3-11,42H,12-13H2,1-2H3,(H,38,41)
InChIKeyLMFDQRYHICDPOX-UHFFFAOYSA-N
XLogP6.50
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 56.50
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-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The IUPAC name of N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide (CID 71576006) is N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide.
What is the SMILES notation for N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The canonical SMILES for N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide is CC1(C)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(c5cc(Cl)c(Cl)c(Cl)c5)(C(F)(F)F)C4)c4cccn34)cc(F)c21.
What is the InChIKey of N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
The InChIKey is LMFDQRYHICDPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BCl3F4N3O4/c1-27(2)24-17(30(42)43-27)8-14(9-20(24)34)13-38-26(41)23-6-5-16(22-4-3-7-40(22)23)21-12-28(44-39-21,29(35,36)37)15-10-18(31)25(33)19(32)11-15/h3-11,42H,12-13H2,1-2H3,(H,38,41).
What are the key properties of N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide?
N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide has a molecular weight of 668.67 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-8-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide is sourced from PubChem (CID 71576006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).