4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid

C27H25F4N5O4 — CID 23449907

IUPAC4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESCn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN5O2.C2HF3O2/c1-30-23(21-13-16-28-25(29-21)33-20-5-3-2-4-6-20)22(17-7-9-18(26)10-8-17)24(32)31(30)19-11-14-27-15-12-19;3-2(4,5)1(6)7/h2-10,13,16,19,27H,11-12,14-15H2,1H3;(H,6,7)
InChIKeyTXLSZMCOBVCNRN-UHFFFAOYSA-N
MW559.52 g/mol
LogP4.80
Rot. Bonds5

About 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid

4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 23449907) has the molecular formula C27H25F4N5O4 and a molecular weight of 559.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID23449907
Molecular FormulaC27H25F4N5O4
Molecular Weight559.52 g/mol
Exact Mass559.18
IUPAC Name4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESCn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN5O2.C2HF3O2/c1-30-23(21-13-16-28-25(29-21)33-20-5-3-2-4-6-20)22(17-7-9-18(26)10-8-17)24(32)31(30)19-11-14-27-15-12-19;3-2(4,5)1(6)7/h2-10,13,16,19,27H,11-12,14-15H2,1H3;(H,6,7)
InChIKeyTXLSZMCOBVCNRN-UHFFFAOYSA-N
XLogP4.80
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid (CID 23449907) is 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid is Cn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is TXLSZMCOBVCNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2.C2HF3O2/c1-30-23(21-13-16-28-25(29-21)33-20-5-3-2-4-6-20)22(17-7-9-18(26)10-8-17)24(32)31(30)19-11-14-27-15-12-19;3-2(4,5)1(6)7/h2-10,13,16,19,27H,11-12,14-15H2,1H3;(H,6,7).
What are the key properties of 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid?
4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 559.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23449907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).