7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one

C22H24F3N3O3 — CID 167300322

IUPAC7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1Nc1cc(C)c2c(c1)OCC(=O)N2
InChIInChI=1S/C22H24F3N3O3/c1-13-10-16(28-7-5-21(30,6-8-28)22(23,24)25)3-4-17(13)26-15-9-14(2)20-18(11-15)31-12-19(29)27-20/h3-4,9-11,26,30H,5-8,12H2,1-2H3,(H,27,29)
InChIKeyHFWFDWZTYQXHEE-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.27
Rot. Bonds3

About 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one

7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 167300322) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one
PubChem CID167300322
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1Nc1cc(C)c2c(c1)OCC(=O)N2
InChIInChI=1S/C22H24F3N3O3/c1-13-10-16(28-7-5-21(30,6-8-28)22(23,24)25)3-4-17(13)26-15-9-14(2)20-18(11-15)31-12-19(29)27-20/h3-4,9-11,26,30H,5-8,12H2,1-2H3,(H,27,29)
InChIKeyHFWFDWZTYQXHEE-UHFFFAOYSA-N
XLogP4.27
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one (CID 167300322) is 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one is Cc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1Nc1cc(C)c2c(c1)OCC(=O)N2.
What is the InChIKey of 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HFWFDWZTYQXHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-13-10-16(28-7-5-21(30,6-8-28)22(23,24)25)3-4-17(13)26-15-9-14(2)20-18(11-15)31-12-19(29)27-20/h3-4,9-11,26,30H,5-8,12H2,1-2H3,(H,27,29).
What are the key properties of 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one?
7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 435.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-methylanilino]-5-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167300322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).