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

C27H33F3N4O4 — CID 58577043

IUPAC3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H33F3N4O4/c1-38-23-5-2-19(3-6-23)20-8-13-32(14-9-20)15-12-26(35)33-16-10-21(11-17-33)31-22-4-7-25(34(36)37)24(18-22)27(28,29)30/h2-7,18,20-21,31H,8-17H2,1H3
InChIKeyDDTZLTDWTHLLSV-UHFFFAOYSA-N
MW534.58 g/mol
LogP5.29
Rot. Bonds8

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

3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58577043) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID58577043
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC Name3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H33F3N4O4/c1-38-23-5-2-19(3-6-23)20-8-13-32(14-9-20)15-12-26(35)33-16-10-21(11-17-33)31-22-4-7-25(34(36)37)24(18-22)27(28,29)30/h2-7,18,20-21,31H,8-17H2,1H3
InChIKeyDDTZLTDWTHLLSV-UHFFFAOYSA-N
XLogP5.29
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.29
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 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 58577043) is 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is COc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is DDTZLTDWTHLLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-38-23-5-2-19(3-6-23)20-8-13-32(14-9-20)15-12-26(35)33-16-10-21(11-17-33)31-22-4-7-25(34(36)37)24(18-22)27(28,29)30/h2-7,18,20-21,31H,8-17H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 534.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58577043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).