N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide

C20H16F2N4O3 — CID 126740650

IUPACN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
SMILESCn1c(=O)oc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIInChI=1S/C20H16F2N4O3/c1-25-16-5-3-12(9-17(16)29-20(25)28)10-19(27)23-18-6-7-26(24-18)11-13-2-4-14(21)15(22)8-13/h2-9H,10-11H2,1H3,(H,23,24,27)
InChIKeyIIXYZDSTCZPGGD-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.84
Rot. Bonds5

About N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide (PubChem CID 126740650) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
PubChem CID126740650
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide
SMILESCn1c(=O)oc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIInChI=1S/C20H16F2N4O3/c1-25-16-5-3-12(9-17(16)29-20(25)28)10-19(27)23-18-6-7-26(24-18)11-13-2-4-14(21)15(22)8-13/h2-9H,10-11H2,1H3,(H,23,24,27)
InChIKeyIIXYZDSTCZPGGD-UHFFFAOYSA-N
XLogP2.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide (CID 126740650) is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide is Cn1c(=O)oc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is IIXYZDSTCZPGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-25-16-5-3-12(9-17(16)29-20(25)28)10-19(27)23-18-6-7-26(24-18)11-13-2-4-14(21)15(22)8-13/h2-9H,10-11H2,1H3,(H,23,24,27).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide?
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 398.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 126740650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).