2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide

C15H10Cl2F4N4O3 — CID 23502530

IUPAC2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide
SMILESCn1nc(-c2c(F)cc3c(c2NC(=O)CCl)NC(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H10Cl2F4N4O3/c1-25-14(15(19,20)21)10(17)12(24-25)9-5(18)2-6-11(23-8(27)4-28-6)13(9)22-7(26)3-16/h2H,3-4H2,1H3,(H,22,26)(H,23,27)
InChIKeyBGNMFJYKANXACR-UHFFFAOYSA-N
MW441.17 g/mol
LogP3.41
Rot. Bonds3

About 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide

2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide (PubChem CID 23502530) has the molecular formula C15H10Cl2F4N4O3 and a molecular weight of 441.17 g/mol. Its IUPAC name is 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide
PubChem CID23502530
Molecular FormulaC15H10Cl2F4N4O3
Molecular Weight441.17 g/mol
Exact Mass440.01
IUPAC Name2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide
SMILESCn1nc(-c2c(F)cc3c(c2NC(=O)CCl)NC(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C15H10Cl2F4N4O3/c1-25-14(15(19,20)21)10(17)12(24-25)9-5(18)2-6-11(23-8(27)4-28-6)13(9)22-7(26)3-16/h2H,3-4H2,1H3,(H,22,26)(H,23,27)
InChIKeyBGNMFJYKANXACR-UHFFFAOYSA-N
XLogP3.41
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.17
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide (CID 23502530) is 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide is Cn1nc(-c2c(F)cc3c(c2NC(=O)CCl)NC(=O)CO3)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide?
The InChIKey is BGNMFJYKANXACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F4N4O3/c1-25-14(15(19,20)21)10(17)12(24-25)9-5(18)2-6-11(23-8(27)4-28-6)13(9)22-7(26)3-16/h2H,3-4H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide?
2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide has a molecular weight of 441.17 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide is sourced from PubChem (CID 23502530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).