3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide

C23H19BF3NO3 — CID 155519941

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H19BF3NO3/c25-23(26,27)19-10-7-15(8-11-19)17-4-2-6-20(13-17)28-21(29)12-9-16-3-1-5-18-14-31-24(30)22(16)18/h1-8,10-11,13,30H,9,12,14H2,(H,28,29)
InChIKeyZEOLXNRFJIBQND-UHFFFAOYSA-N
MW425.22 g/mol
LogP4.16
Rot. Bonds5

About 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide (PubChem CID 155519941) has the molecular formula C23H19BF3NO3 and a molecular weight of 425.22 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
PubChem CID155519941
Molecular FormulaC23H19BF3NO3
Molecular Weight425.22 g/mol
Exact Mass425.14
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H19BF3NO3/c25-23(26,27)19-10-7-15(8-11-19)17-4-2-6-20(13-17)28-21(29)12-9-16-3-1-5-18-14-31-24(30)22(16)18/h1-8,10-11,13,30H,9,12,14H2,(H,28,29)
InChIKeyZEOLXNRFJIBQND-UHFFFAOYSA-N
XLogP4.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide (CID 155519941) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide is O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide?
The InChIKey is ZEOLXNRFJIBQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BF3NO3/c25-23(26,27)19-10-7-15(8-11-19)17-4-2-6-20(13-17)28-21(29)12-9-16-3-1-5-18-14-31-24(30)22(16)18/h1-8,10-11,13,30H,9,12,14H2,(H,28,29).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide has a molecular weight of 425.22 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide is sourced from PubChem (CID 155519941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).