N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide

C22H15ClF2N2O2 — CID 46099551

IUPACN-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide
SMILESO=C(c1ccc(F)c(F)c1)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C22H15ClF2N2O2/c23-16-7-9-20-19(11-16)26-21(29-20)13-27(12-14-4-2-1-3-5-14)22(28)15-6-8-17(24)18(25)10-15/h1-11H,12-13H2
InChIKeyMOCOCSXHDAFZJZ-UHFFFAOYSA-N
MW412.82 g/mol
LogP5.60
Rot. Bonds5

About N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide

N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide (PubChem CID 46099551) has the molecular formula C22H15ClF2N2O2 and a molecular weight of 412.82 g/mol. Its IUPAC name is N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide
PubChem CID46099551
Molecular FormulaC22H15ClF2N2O2
Molecular Weight412.82 g/mol
Exact Mass412.08
IUPAC NameN-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide
SMILESO=C(c1ccc(F)c(F)c1)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C22H15ClF2N2O2/c23-16-7-9-20-19(11-16)26-21(29-20)13-27(12-14-4-2-1-3-5-14)22(28)15-6-8-17(24)18(25)10-15/h1-11H,12-13H2
InChIKeyMOCOCSXHDAFZJZ-UHFFFAOYSA-N
XLogP5.60
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide?
The IUPAC name of N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide (CID 46099551) is N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide is O=C(c1ccc(F)c(F)c1)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide?
The InChIKey is MOCOCSXHDAFZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2O2/c23-16-7-9-20-19(11-16)26-21(29-20)13-27(12-14-4-2-1-3-5-14)22(28)15-6-8-17(24)18(25)10-15/h1-11H,12-13H2.
What are the key properties of N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide?
N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide has a molecular weight of 412.82 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 46099551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).