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

C21H25F3N4O4 — CID 167868121

IUPAC6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCC(NCc1cnn(C2CCCCC2)c1)c1ccc2[nH]c(=O)oc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-13(15-7-8-17-18(9-15)25-19(24)22-17)20-10-14-11-21-23(12-14)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h7-9,11-13,16,20H,2-6,10H2,1H3,(H,22,24);(H,6,7)
InChIKeyYIBMTXWYMLJFQX-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.31
Rot. Bonds5

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

6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 167868121) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID167868121
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
SMILESCC(NCc1cnn(C2CCCCC2)c1)c1ccc2[nH]c(=O)oc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-13(15-7-8-17-18(9-15)25-19(24)22-17)20-10-14-11-21-23(12-14)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h7-9,11-13,16,20H,2-6,10H2,1H3,(H,22,24);(H,6,7)
InChIKeyYIBMTXWYMLJFQX-UHFFFAOYSA-N
XLogP4.31
TPSA113.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid (CID 167868121) is 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is CC(NCc1cnn(C2CCCCC2)c1)c1ccc2[nH]c(=O)oc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YIBMTXWYMLJFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.C2HF3O2/c1-13(15-7-8-17-18(9-15)25-19(24)22-17)20-10-14-11-21-23(12-14)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h7-9,11-13,16,20H,2-6,10H2,1H3,(H,22,24);(H,6,7).
What are the key properties of 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid?
6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(1-cyclohexylpyrazol-4-yl)methylamino]ethyl]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167868121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).