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

C23H19BF3NO3 — CID 155563635

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H19BF3NO3/c25-23(26,27)19-8-2-5-16(12-19)17-6-3-9-20(13-17)28-21(29)11-10-15-4-1-7-18-14-31-24(30)22(15)18/h1-9,12-13,30H,10-11,14H2,(H,28,29)
InChIKeyUDAIZVZUKNNUGW-UHFFFAOYSA-N
MW425.22 g/mol
LogP4.16
Rot. Bonds5

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

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide (PubChem CID 155563635) 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-[3-(trifluoromethyl)phenyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide
PubChem CID155563635
Molecular FormulaC23H19BF3NO3
Molecular Weight425.22 g/mol
Exact Mass425.14
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H19BF3NO3/c25-23(26,27)19-8-2-5-16(12-19)17-6-3-9-20(13-17)28-21(29)11-10-15-4-1-7-18-14-31-24(30)22(15)18/h1-9,12-13,30H,10-11,14H2,(H,28,29)
InChIKeyUDAIZVZUKNNUGW-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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Related Compounds

7-(2'-(Phenylcarbamoyl)ethyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
CID 68260256
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(4-methylphenyl)propanamide
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3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-naphthalen-1-ylpropanamide
CID 148152959
Anticancer agent 245
CID 155518592
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155534278
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-(3-phenylphenyl)propanamide
CID 155540627
N-(3-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155514796
N-(2-ethynylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155515510
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[4-(trifluoromethyl)phenyl]phenyl]propanamide
CID 155519941
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-(4-methylsulfanylphenyl)phenyl]propanamide
CID 155522501
N-[3-(3-acetylphenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155523097
N-[3-(4-cyanophenyl)phenyl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155524876

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide (CID 155563635) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide is O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide?
The InChIKey is UDAIZVZUKNNUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BF3NO3/c25-23(26,27)19-8-2-5-16(12-19)17-6-3-9-20(13-17)28-21(29)11-10-15-4-1-7-18-14-31-24(30)22(15)18/h1-9,12-13,30H,10-11,14H2,(H,28,29).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(trifluoromethyl)phenyl]phenyl]propanamide?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)-N-[3-[3-(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-[3-(trifluoromethyl)phenyl]phenyl]propanamide is sourced from PubChem (CID 155563635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).