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

C27H32F3N3O4 — CID 58576728

IUPAC3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCc1ccc(C2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H32F3N3O4/c1-19-2-4-20(5-3-19)21-8-13-31(14-9-21)15-12-26(34)32-16-10-22(11-17-32)37-23-6-7-25(33(35)36)24(18-23)27(28,29)30/h2-7,18,21-22H,8-17H2,1H3
InChIKeyFNPXFRQCNBGQSI-UHFFFAOYSA-N
MW519.56 g/mol
LogP5.56
Rot. Bonds7

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

3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576728) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
PubChem CID58576728
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
SMILESCc1ccc(C2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H32F3N3O4/c1-19-2-4-20(5-3-19)21-8-13-31(14-9-21)15-12-26(34)32-16-10-22(11-17-32)37-23-6-7-25(33(35)36)24(18-23)27(28,29)30/h2-7,18,21-22H,8-17H2,1H3
InChIKeyFNPXFRQCNBGQSI-UHFFFAOYSA-N
XLogP5.56
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one (CID 58576728) is 3-[4-(4-methylphenyl)piperidin-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)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is Cc1ccc(C2CCN(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)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is FNPXFRQCNBGQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-19-2-4-20(5-3-19)21-8-13-31(14-9-21)15-12-26(34)32-16-10-22(11-17-32)37-23-6-7-25(33(35)36)24(18-23)27(28,29)30/h2-7,18,21-22H,8-17H2,1H3.
What are the key properties of 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one?
3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 519.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).