1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one

C32H35F3N4O4 — CID 58577025

IUPAC1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2ccc(Oc3ccccc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H35F3N4O4/c33-32(34,35)29-22-26(8-11-30(29)39(41)42)36-25-14-20-38(21-15-25)31(40)16-19-37-17-12-24(13-18-37)23-6-9-28(10-7-23)43-27-4-2-1-3-5-27/h1-11,22,24-25,36H,12-21H2
InChIKeyUCIADHUHSPVTJV-UHFFFAOYSA-N
MW596.65 g/mol
LogP7.08
Rot. Bonds9

About 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one (PubChem CID 58577025) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
PubChem CID58577025
Molecular FormulaC32H35F3N4O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC Name1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2ccc(Oc3ccccc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H35F3N4O4/c33-32(34,35)29-22-26(8-11-30(29)39(41)42)36-25-14-20-38(21-15-25)31(40)16-19-37-17-12-24(13-18-37)23-6-9-28(10-7-23)43-27-4-2-1-3-5-27/h1-11,22,24-25,36H,12-21H2
InChIKeyUCIADHUHSPVTJV-UHFFFAOYSA-N
XLogP7.08
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one (CID 58577025) is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one is O=C(CCN1CCC(c2ccc(Oc3ccccc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
The InChIKey is UCIADHUHSPVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c33-32(34,35)29-22-26(8-11-30(29)39(41)42)36-25-14-20-38(21-15-25)31(40)16-19-37-17-12-24(13-18-37)23-6-9-28(10-7-23)43-27-4-2-1-3-5-27/h1-11,22,24-25,36H,12-21H2.
What are the key properties of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one?
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 596.65 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58577025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).