4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C20H14ClF3N4O2 — CID 58600812

IUPAC4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2c1OCCN2c1ccc(Cl)nn1
InChIInChI=1S/C20H14ClF3N4O2/c21-16-8-9-17(27-26-16)28-10-11-30-18-14(2-1-3-15(18)28)19(29)25-13-6-4-12(5-7-13)20(22,23)24/h1-9H,10-11H2,(H,25,29)
InChIKeyYGZGQXRWRWELBP-UHFFFAOYSA-N
MW434.81 g/mol
LogP4.93
Rot. Bonds3

About 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600812) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600812
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2c1OCCN2c1ccc(Cl)nn1
InChIInChI=1S/C20H14ClF3N4O2/c21-16-8-9-17(27-26-16)28-10-11-30-18-14(2-1-3-15(18)28)19(29)25-13-6-4-12(5-7-13)20(22,23)24/h1-9H,10-11H2,(H,25,29)
InChIKeyYGZGQXRWRWELBP-UHFFFAOYSA-N
XLogP4.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600812) is 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2c1OCCN2c1ccc(Cl)nn1.
What is the InChIKey of 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is YGZGQXRWRWELBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c21-16-8-9-17(27-26-16)28-10-11-30-18-14(2-1-3-15(18)28)19(29)25-13-6-4-12(5-7-13)20(22,23)24/h1-9H,10-11H2,(H,25,29).
What are the key properties of 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 434.81 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).