[4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone

C20H24F3N5O2 — CID 118526674

IUPAC[4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(N3CCOCC3)c2)CC1)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C20H24F3N5O2/c21-20(22,23)17-13-24-28(15-17)19(29)27-6-4-25(5-7-27)14-16-2-1-3-18(12-16)26-8-10-30-11-9-26/h1-3,12-13,15H,4-11,14H2
InChIKeyVRTHMDYRYBIGNX-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.52
Rot. Bonds3

About [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone

[4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 118526674) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID118526674
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name[4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCN(Cc2cccc(N3CCOCC3)c2)CC1)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C20H24F3N5O2/c21-20(22,23)17-13-24-28(15-17)19(29)27-6-4-25(5-7-27)14-16-2-1-3-18(12-16)26-8-10-30-11-9-26/h1-3,12-13,15H,4-11,14H2
InChIKeyVRTHMDYRYBIGNX-UHFFFAOYSA-N
XLogP2.52
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 118526674) is [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone is O=C(N1CCN(Cc2cccc(N3CCOCC3)c2)CC1)n1cc(C(F)(F)F)cn1.
What is the InChIKey of [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is VRTHMDYRYBIGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c21-20(22,23)17-13-24-28(15-17)19(29)27-6-4-25(5-7-27)14-16-2-1-3-18(12-16)26-8-10-30-11-9-26/h1-3,12-13,15H,4-11,14H2.
What are the key properties of [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
[4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 423.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 118526674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).