3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

C29H38F3N5O4 — CID 46946767

IUPAC3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H38F3N5O4/c1-21(2)20-41-25-6-4-24(5-7-25)35-17-15-34(16-18-35)12-11-28(38)36-13-9-22(10-14-36)33-23-3-8-27(37(39)40)26(19-23)29(30,31)32/h3-8,19,21-22,33H,9-18,20H2,1-2H3
InChIKeySCNUEGZXWMYSDB-UHFFFAOYSA-N
MW577.65 g/mol
LogP5.26
Rot. Bonds10

About 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 46946767) has the molecular formula C29H38F3N5O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID46946767
Molecular FormulaC29H38F3N5O4
Molecular Weight577.65 g/mol
Exact Mass577.29
IUPAC Name3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H38F3N5O4/c1-21(2)20-41-25-6-4-24(5-7-25)35-17-15-34(16-18-35)12-11-28(38)36-13-9-22(10-14-36)33-23-3-8-27(37(39)40)26(19-23)29(30,31)32/h3-8,19,21-22,33H,9-18,20H2,1-2H3
InChIKeySCNUEGZXWMYSDB-UHFFFAOYSA-N
XLogP5.26
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 46946767) is 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is CC(C)COc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is SCNUEGZXWMYSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O4/c1-21(2)20-41-25-6-4-24(5-7-25)35-17-15-34(16-18-35)12-11-28(38)36-13-9-22(10-14-36)33-23-3-8-27(37(39)40)26(19-23)29(30,31)32/h3-8,19,21-22,33H,9-18,20H2,1-2H3.
What are the key properties of 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 577.65 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46946767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).