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

C24H22Cl2F3N5O3 — CID 54583857

IUPACN-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide
SMILESCC(=O)Nc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C24H22Cl2F3N5O3/c1-14(35)30-18-10-17(26)11-19-23(18)37-13-22(36)34(19)12-21-32-31-20(33(21)9-8-24(27,28)29)7-4-15-2-5-16(25)6-3-15/h2-3,5-6,10-11H,4,7-9,12-13H2,1H3,(H,30,35)
InChIKeyJQMOQZDUFOGXGS-UHFFFAOYSA-N
MW556.37 g/mol
LogP5.21
Rot. Bonds8

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

N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide (PubChem CID 54583857) has the molecular formula C24H22Cl2F3N5O3 and a molecular weight of 556.37 g/mol. Its IUPAC name is N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide
PubChem CID54583857
Molecular FormulaC24H22Cl2F3N5O3
Molecular Weight556.37 g/mol
Exact Mass555.11
IUPAC NameN-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide
SMILESCC(=O)Nc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIInChI=1S/C24H22Cl2F3N5O3/c1-14(35)30-18-10-17(26)11-19-23(18)37-13-22(36)34(19)12-21-32-31-20(33(21)9-8-24(27,28)29)7-4-15-2-5-16(25)6-3-15/h2-3,5-6,10-11H,4,7-9,12-13H2,1H3,(H,30,35)
InChIKeyJQMOQZDUFOGXGS-UHFFFAOYSA-N
XLogP5.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide?
The IUPAC name of N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide (CID 54583857) is N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide.
What is the SMILES notation for N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide?
The canonical SMILES for N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide is CC(=O)Nc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F.
What is the InChIKey of N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide?
The InChIKey is JQMOQZDUFOGXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N5O3/c1-14(35)30-18-10-17(26)11-19-23(18)37-13-22(36)34(19)12-21-32-31-20(33(21)9-8-24(27,28)29)7-4-15-2-5-16(25)6-3-15/h2-3,5-6,10-11H,4,7-9,12-13H2,1H3,(H,30,35).
What are the key properties of N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide?
N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide has a molecular weight of 556.37 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methyl]-3-oxo-1,4-benzoxazin-8-yl]acetamide is sourced from PubChem (CID 54583857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).