6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C23H21Cl2F3N4O2 — CID 54581929

IUPAC6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(Cc1nnc(CN2C(=O)COc3c(Cl)cc(Cl)cc32)n1CCC(F)(F)F)c1ccccc1
InChIInChI=1S/C23H21Cl2F3N4O2/c1-14(15-5-3-2-4-6-15)9-19-29-30-20(31(19)8-7-23(26,27)28)12-32-18-11-16(24)10-17(25)22(18)34-13-21(32)33/h2-6,10-11,14H,7-9,12-13H2,1H3
InChIKeyUTDOXXDCSICXHO-UHFFFAOYSA-N
MW513.35 g/mol
LogP5.81
Rot. Bonds7

About 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54581929) has the molecular formula C23H21Cl2F3N4O2 and a molecular weight of 513.35 g/mol. Its IUPAC name is 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54581929
Molecular FormulaC23H21Cl2F3N4O2
Molecular Weight513.35 g/mol
Exact Mass512.10
IUPAC Name6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(Cc1nnc(CN2C(=O)COc3c(Cl)cc(Cl)cc32)n1CCC(F)(F)F)c1ccccc1
InChIInChI=1S/C23H21Cl2F3N4O2/c1-14(15-5-3-2-4-6-15)9-19-29-30-20(31(19)8-7-23(26,27)28)12-32-18-11-16(24)10-17(25)22(18)34-13-21(32)33/h2-6,10-11,14H,7-9,12-13H2,1H3
InChIKeyUTDOXXDCSICXHO-UHFFFAOYSA-N
XLogP5.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.35
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54581929) is 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is CC(Cc1nnc(CN2C(=O)COc3c(Cl)cc(Cl)cc32)n1CCC(F)(F)F)c1ccccc1.
What is the InChIKey of 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is UTDOXXDCSICXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O2/c1-14(15-5-3-2-4-6-15)9-19-29-30-20(31(19)8-7-23(26,27)28)12-32-18-11-16(24)10-17(25)22(18)34-13-21(32)33/h2-6,10-11,14H,7-9,12-13H2,1H3.
What are the key properties of 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 513.35 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-[[5-(2-phenylpropyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54581929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).