2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one

C20H20F3N3O2 — CID 167300444

IUPAC2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
SMILESCn1oc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc2c1=O
InChIInChI=1S/C20H20F3N3O2/c1-25-19(27)17-7-4-15(12-18(17)28-25)24-14-2-5-16(6-3-14)26-10-8-13(9-11-26)20(21,22)23/h2-7,12-13,24H,8-11H2,1H3
InChIKeyAUMUQTHDELWXBU-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.65
Rot. Bonds3

About 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one

2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one (PubChem CID 167300444) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
PubChem CID167300444
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one
SMILESCn1oc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc2c1=O
InChIInChI=1S/C20H20F3N3O2/c1-25-19(27)17-7-4-15(12-18(17)28-25)24-14-2-5-16(6-3-14)26-10-8-13(9-11-26)20(21,22)23/h2-7,12-13,24H,8-11H2,1H3
InChIKeyAUMUQTHDELWXBU-UHFFFAOYSA-N
XLogP4.65
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
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 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one?
The IUPAC name of 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one (CID 167300444) is 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one.
What is the SMILES notation for 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one?
The canonical SMILES for 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one is Cn1oc2cc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)ccc2c1=O.
What is the InChIKey of 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one?
The InChIKey is AUMUQTHDELWXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-25-19(27)17-7-4-15(12-18(17)28-25)24-14-2-5-16(6-3-14)26-10-8-13(9-11-26)20(21,22)23/h2-7,12-13,24H,8-11H2,1H3.
What are the key properties of 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one?
2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one has a molecular weight of 391.39 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-1,2-benzoxazol-3-one is sourced from PubChem (CID 167300444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).