[3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C24H27F3N4O4 — CID 166338775

IUPAC[3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN(C)C2CCN(C(=O)c3cc(-c4ccoc4)n[nH]3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O2.C2HF3O2/c1-16-4-3-5-17(12-16)14-25(2)19-6-9-26(10-7-19)22(27)21-13-20(23-24-21)18-8-11-28-15-18;3-2(4,5)1(6)7/h3-5,8,11-13,15,19H,6-7,9-10,14H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyXNCSXRCZOCHJOH-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.35
Rot. Bonds5

About [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

[3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 166338775) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID166338775
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name[3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN(C)C2CCN(C(=O)c3cc(-c4ccoc4)n[nH]3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O2.C2HF3O2/c1-16-4-3-5-17(12-16)14-25(2)19-6-9-26(10-7-19)22(27)21-13-20(23-24-21)18-8-11-28-15-18;3-2(4,5)1(6)7/h3-5,8,11-13,15,19H,6-7,9-10,14H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyXNCSXRCZOCHJOH-UHFFFAOYSA-N
XLogP4.35
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 166338775) is [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(CN(C)C2CCN(C(=O)c3cc(-c4ccoc4)n[nH]3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XNCSXRCZOCHJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.C2HF3O2/c1-16-4-3-5-17(12-16)14-25(2)19-6-9-26(10-7-19)22(27)21-13-20(23-24-21)18-8-11-28-15-18;3-2(4,5)1(6)7/h3-5,8,11-13,15,19H,6-7,9-10,14H2,1-2H3,(H,23,24);(H,6,7).
What are the key properties of [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 492.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-3-yl)-1H-pyrazol-5-yl]-[4-[methyl-[(3-methylphenyl)methyl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166338775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).