8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C22H20Cl2F3N5O2 — CID 54582851

IUPAC8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESNc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C22H20Cl2F3N5O2/c23-14-4-1-13(2-5-14)3-6-18-29-30-19(31(18)8-7-22(25,26)27)11-32-17-10-15(24)9-16(28)21(17)34-12-20(32)33/h1-2,4-5,9-10H,3,6-8,11-12,28H2
InChIKeyHWWOXEMWIWNSPE-UHFFFAOYSA-N
MW514.34 g/mol
LogP4.83
Rot. Bonds7

About 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54582851) has the molecular formula C22H20Cl2F3N5O2 and a molecular weight of 514.34 g/mol. Its IUPAC name is 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54582851
Molecular FormulaC22H20Cl2F3N5O2
Molecular Weight514.34 g/mol
Exact Mass513.09
IUPAC Name8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESNc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C22H20Cl2F3N5O2/c23-14-4-1-13(2-5-14)3-6-18-29-30-19(31(18)8-7-22(25,26)27)11-32-17-10-15(24)9-16(28)21(17)34-12-20(32)33/h1-2,4-5,9-10H,3,6-8,11-12,28H2
InChIKeyHWWOXEMWIWNSPE-UHFFFAOYSA-N
XLogP4.83
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54582851) is 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is Nc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is HWWOXEMWIWNSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O2/c23-14-4-1-13(2-5-14)3-6-18-29-30-19(31(18)8-7-22(25,26)27)11-32-17-10-15(24)9-16(28)21(17)34-12-20(32)33/h1-2,4-5,9-10H,3,6-8,11-12,28H2.
What are the key properties of 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 514.34 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54582851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).