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

C23H19BF3NO4 — CID 155534278

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H19BF3NO4/c25-23(26,27)32-20-10-7-15(8-11-20)17-4-2-6-19(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)
InChIKeyASNRNTVTIGICPS-UHFFFAOYSA-N
MW441.21 g/mol
LogP4.04
Rot. Bonds6

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

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide (PubChem CID 155534278) has the molecular formula C23H19BF3NO4 and a molecular weight of 441.21 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
PubChem CID155534278
Molecular FormulaC23H19BF3NO4
Molecular Weight441.21 g/mol
Exact Mass441.14
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H19BF3NO4/c25-23(26,27)32-20-10-7-15(8-11-20)17-4-2-6-19(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)
InChIKeyASNRNTVTIGICPS-UHFFFAOYSA-N
XLogP4.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethoxy)benzyl]-1,3-dihydro-2H-indol-2-one
CID 16413179
N-(4-fluorophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2951421
1,3-Dihydro-1-hydroxy-N-(4-methoxyphenyl)-2,1-benzoxaborole-7-propanamide
CID 67354670
(inverted exclamation markA)-ErSO
CID 146663191
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(2-methoxyphenyl)propanamide
CID 155517339
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(3-methoxyphenyl)phenyl]propanamide
CID 155511018
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155519941
N-[3-(3,5-dimethoxyphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155535646
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methoxyphenyl)phenyl]propanamide
CID 155550758
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155559641
N-[3-(3-fluorophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155562549
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155563635

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide (CID 155534278) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide is O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide?
The InChIKey is ASNRNTVTIGICPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BF3NO4/c25-23(26,27)32-20-10-7-15(8-11-20)17-4-2-6-19(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-(trifluoromethoxy)phenyl]phenyl]propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide has a molecular weight of 441.21 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide is sourced from PubChem (CID 155534278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).