5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide

C19H17BF4N2O4 — CID 140761700

IUPAC5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C19H17BF4N2O4/c21-15-7-11-10-30-20(28)14(11)9-13(15)18(27)25-16-8-12(19(22,23)24)1-2-17(16)26-3-5-29-6-4-26/h1-2,7-9,28H,3-6,10H2,(H,25,27)
InChIKeyPXGIFMJKVVFZEA-UHFFFAOYSA-N
MW424.16 g/mol
LogP2.15
Rot. Bonds3

About 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide

5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 140761700) has the molecular formula C19H17BF4N2O4 and a molecular weight of 424.16 g/mol. Its IUPAC name is 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID140761700
Molecular FormulaC19H17BF4N2O4
Molecular Weight424.16 g/mol
Exact Mass424.12
IUPAC Name5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2c(cc1F)COB2O
InChIInChI=1S/C19H17BF4N2O4/c21-15-7-11-10-30-20(28)14(11)9-13(15)18(27)25-16-8-12(19(22,23)24)1-2-17(16)26-3-5-29-6-4-26/h1-2,7-9,28H,3-6,10H2,(H,25,27)
InChIKeyPXGIFMJKVVFZEA-UHFFFAOYSA-N
XLogP2.15
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
2-chloro-4-fluoro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26880886
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092724
1-(2,5-difluorophenyl)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 2810757
1,3,6-trimethyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621386
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 78786583
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24554961
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 1081261
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
trans-(1R,2R)-2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 26873317
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide (CID 140761700) is 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc2c(cc1F)COB2O.
What is the InChIKey of 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is PXGIFMJKVVFZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BF4N2O4/c21-15-7-11-10-30-20(28)14(11)9-13(15)18(27)25-16-8-12(19(22,23)24)1-2-17(16)26-3-5-29-6-4-26/h1-2,7-9,28H,3-6,10H2,(H,25,27).
What are the key properties of 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide?
5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 424.16 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 140761700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).