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

C26H32F3N5O4 — CID 58576398

IUPAC3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H32F3N5O4/c1-38-22-5-3-21(4-6-22)32-16-14-31(15-17-32)11-10-25(35)33-12-8-19(9-13-33)30-20-2-7-24(34(36)37)23(18-20)26(27,28)29/h2-7,18-19,30H,8-17H2,1H3
InChIKeyZZUOPQRZXXEXEF-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.24
Rot. Bonds8

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

3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58576398) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID58576398
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C26H32F3N5O4/c1-38-22-5-3-21(4-6-22)32-16-14-31(15-17-32)11-10-25(35)33-12-8-19(9-13-33)30-20-2-7-24(34(36)37)23(18-20)26(27,28)29/h2-7,18-19,30H,8-17H2,1H3
InChIKeyZZUOPQRZXXEXEF-UHFFFAOYSA-N
XLogP4.24
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.24
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-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 58576398) is 3-[4-(4-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is 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-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is ZZUOPQRZXXEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-38-22-5-3-21(4-6-22)32-16-14-31(15-17-32)11-10-25(35)33-12-8-19(9-13-33)30-20-2-7-24(34(36)37)23(18-20)26(27,28)29/h2-7,18-19,30H,8-17H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 535.57 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).