N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide

C21H11F3N2O3 — CID 90081311

IUPACN-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide
SMILESO=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1)c1cccc(F)c1
InChIInChI=1S/C21H11F3N2O3/c22-13-3-1-2-12(6-13)21(28)26-14-8-15(19(24)16(23)9-14)20(27)11-4-5-17-18(7-11)29-10-25-17/h1-10H,(H,26,28)
InChIKeyXTKIXEHQVYSBAX-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.73
Rot. Bonds4

About N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide

N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide (PubChem CID 90081311) has the molecular formula C21H11F3N2O3 and a molecular weight of 396.32 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide
PubChem CID90081311
Molecular FormulaC21H11F3N2O3
Molecular Weight396.32 g/mol
Exact Mass396.07
IUPAC NameN-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide
SMILESO=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1)c1cccc(F)c1
InChIInChI=1S/C21H11F3N2O3/c22-13-3-1-2-12(6-13)21(28)26-14-8-15(19(24)16(23)9-14)20(27)11-4-5-17-18(7-11)29-10-25-17/h1-10H,(H,26,28)
InChIKeyXTKIXEHQVYSBAX-UHFFFAOYSA-N
XLogP4.73
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide
CID 118341096
N-(4-chlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 110765115
N-[3,4-difluoro-5-[3-(2-hydroxyethoxy)quinoline-6-carbonyl]phenyl]-3-fluorobenzamide
CID 90080128
N-[3,4-difluoro-5-[3-(1H-pyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]-3-fluorobenzamide
CID 89445075
N-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 110765121
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080
N-(4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388187
N-(1,3-benzoxazol-6-yl)-2-chloro-6-fluorobenzamide
CID 110728878
N-[3,4-difluoro-5-(2-morpholin-4-ylpyrido[3,4-b]pyrazine-7-carbonyl)phenyl]-3-fluorobenzamide
CID 90080006
4-fluoro-N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]benzamide
CID 89443461
N-(3-chloro-4-methylphenyl)-1,3-benzoxazole-6-carboxamide
CID 110859301
3-fluoro-N-[4-(hydroxycarbamoyl)phenyl]benzamide
CID 90480202

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide (CID 90081311) is N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide is O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1)c1cccc(F)c1.
What is the InChIKey of N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide?
The InChIKey is XTKIXEHQVYSBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O3/c22-13-3-1-2-12(6-13)21(28)26-14-8-15(19(24)16(23)9-14)20(27)11-4-5-17-18(7-11)29-10-25-17/h1-10H,(H,26,28).
What are the key properties of N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide?
N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide has a molecular weight of 396.32 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]-3-fluorobenzamide is sourced from PubChem (CID 90081311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).