6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

C22H20F4N4O4 — CID 167842295

IUPAC6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccc(F)cc2)cc1CNC(C)c1ccc2[nH]c(=O)oc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN4O2.C2HF3O2/c1-12(14-3-8-18-19(9-14)27-20(26)23-18)22-10-15-11-25(24-13(15)2)17-6-4-16(21)5-7-17;3-2(4,5)1(6)7/h3-9,11-12,22H,10H2,1-2H3,(H,23,26);(H,6,7)
InChIKeyZIRSXWYIONWAGB-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.24
Rot. Bonds5

About 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid

6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 167842295) has the molecular formula C22H20F4N4O4 and a molecular weight of 480.42 g/mol. Its IUPAC name is 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID167842295
Molecular FormulaC22H20F4N4O4
Molecular Weight480.42 g/mol
Exact Mass480.14
IUPAC Name6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nn(-c2ccc(F)cc2)cc1CNC(C)c1ccc2[nH]c(=O)oc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN4O2.C2HF3O2/c1-12(14-3-8-18-19(9-14)27-20(26)23-18)22-10-15-11-25(24-13(15)2)17-6-4-16(21)5-7-17;3-2(4,5)1(6)7/h3-9,11-12,22H,10H2,1-2H3,(H,23,26);(H,6,7)
InChIKeyZIRSXWYIONWAGB-UHFFFAOYSA-N
XLogP4.24
TPSA113.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 167842295) is 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is Cc1nn(-c2ccc(F)cc2)cc1CNC(C)c1ccc2[nH]c(=O)oc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZIRSXWYIONWAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2.C2HF3O2/c1-12(14-3-8-18-19(9-14)27-20(26)23-18)22-10-15-11-25(24-13(15)2)17-6-4-16(21)5-7-17;3-2(4,5)1(6)7/h3-9,11-12,22H,10H2,1-2H3,(H,23,26);(H,6,7).
What are the key properties of 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167842295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).