3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one

C26H31F3N4O4 — CID 58576001

IUPAC3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H31F3N4O4/c1-19-2-4-20(5-3-19)31-16-14-30(15-17-31)11-10-25(34)32-12-8-21(9-13-32)37-22-6-7-24(33(35)36)23(18-22)26(27,28)29/h2-7,18,21H,8-17H2,1H3
InChIKeyQWEBTYXOVYUCJQ-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.50
Rot. Bonds7

About 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one

3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576001) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
PubChem CID58576001
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Name3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H31F3N4O4/c1-19-2-4-20(5-3-19)31-16-14-30(15-17-31)11-10-25(34)32-12-8-21(9-13-32)37-22-6-7-24(33(35)36)23(18-22)26(27,28)29/h2-7,18,21H,8-17H2,1H3
InChIKeyQWEBTYXOVYUCJQ-UHFFFAOYSA-N
XLogP4.50
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (CID 58576001) is 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is Cc1ccc(N2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is QWEBTYXOVYUCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-19-2-4-20(5-3-19)31-16-14-30(15-17-31)11-10-25(34)32-12-8-21(9-13-32)37-22-6-7-24(33(35)36)23(18-22)26(27,28)29/h2-7,18,21H,8-17H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 520.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).