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

C29H36F3N3O4 — CID 58576325

IUPAC1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
SMILESCCCc1ccc(C2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H36F3N3O4/c1-2-3-21-4-6-22(7-5-21)23-10-15-33(16-11-23)17-14-28(36)34-18-12-24(13-19-34)39-25-8-9-27(35(37)38)26(20-25)29(30,31)32/h4-9,20,23-24H,2-3,10-19H2,1H3
InChIKeyXWHHCQBFLOWDOS-UHFFFAOYSA-N
MW547.62 g/mol
LogP6.21
Rot. Bonds9

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

1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one (PubChem CID 58576325) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
PubChem CID58576325
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Name1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
SMILESCCCc1ccc(C2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H36F3N3O4/c1-2-3-21-4-6-22(7-5-21)23-10-15-33(16-11-23)17-14-28(36)34-18-12-24(13-19-34)39-25-8-9-27(35(37)38)26(20-25)29(30,31)32/h4-9,20,23-24H,2-3,10-19H2,1H3
InChIKeyXWHHCQBFLOWDOS-UHFFFAOYSA-N
XLogP6.21
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.21
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 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one (CID 58576325) is 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one is CCCc1ccc(C2CCN(CCC(=O)N3CCC(Oc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one?
The InChIKey is XWHHCQBFLOWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-2-3-21-4-6-22(7-5-21)23-10-15-33(16-11-23)17-14-28(36)34-18-12-24(13-19-34)39-25-8-9-27(35(37)38)26(20-25)29(30,31)32/h4-9,20,23-24H,2-3,10-19H2,1H3.
What are the key properties of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one?
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 547.62 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).