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

C22H22Cl2F3N3O3 — CID 10097614

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21ClF3N3O3.ClH/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);1H
InChIKeyVSMJKFDBYALYJK-UHFFFAOYSA-N
MW504.34 g/mol
LogP5.34
Rot. Bonds4

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

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 10097614) has the molecular formula C22H22Cl2F3N3O3 and a molecular weight of 504.34 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;hydrochloride.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID10097614
Molecular FormulaC22H22Cl2F3N3O3
Molecular Weight504.34 g/mol
Exact Mass503.10
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21ClF3N3O3.ClH/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);1H
InChIKeyVSMJKFDBYALYJK-UHFFFAOYSA-N
XLogP5.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 55.34
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;hydrochloride?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 10097614) is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is VSMJKFDBYALYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3.ClH/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);1H.
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;hydrochloride?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 504.34 g/mol, XLogP of 5.34, 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;hydrochloride is sourced from PubChem (CID 10097614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).