2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C22H21ClF3N3O3 — CID 10097615

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21ClF3N3O3/c23-16-3-6-19-14(11-16)13-32-21(31)29(19)18-7-9-28(10-8-18)12-20(30)27-17-4-1-15(2-5-17)22(24,25)26/h1-6,11,18H,7-10,12-13H2,(H,27,30)
InChIKeyWDHCXBOBWLHAIB-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.92
Rot. Bonds4

About 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 10097615) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID10097615
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21ClF3N3O3/c23-16-3-6-19-14(11-16)13-32-21(31)29(19)18-7-9-28(10-8-18)12-20(30)27-17-4-1-15(2-5-17)22(24,25)26/h1-6,11,18H,7-10,12-13H2,(H,27,30)
InChIKeyWDHCXBOBWLHAIB-UHFFFAOYSA-N
XLogP4.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 10097615) is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WDHCXBOBWLHAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c23-16-3-6-19-14(11-16)13-32-21(31)29(19)18-7-9-28(10-8-18)12-20(30)27-17-4-1-15(2-5-17)22(24,25)26/h1-6,11,18H,7-10,12-13H2,(H,27,30).
What are the key properties of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 467.88 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 10097615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).