5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one

C31H41F3N4O3 — CID 58576531

IUPAC5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one
SMILESCC(C)(C)c1ccc(N2CCN(CCCC(=O)CC3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C31H41F3N4O3/c1-30(2,3)24-6-8-25(9-7-24)37-19-17-35(18-20-37)14-4-5-27(39)21-23-12-15-36(16-13-23)26-10-11-29(38(40)41)28(22-26)31(32,33)34/h6-11,22-23H,4-5,12-21H2,1-3H3
InChIKeyQRRVZOFUSLSMDU-UHFFFAOYSA-N
MW574.69 g/mol
LogP6.69
Rot. Bonds9

About 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one

5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one (PubChem CID 58576531) has the molecular formula C31H41F3N4O3 and a molecular weight of 574.69 g/mol. Its IUPAC name is 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one.

Molecular Properties

Compound Name5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one
PubChem CID58576531
Molecular FormulaC31H41F3N4O3
Molecular Weight574.69 g/mol
Exact Mass574.31
IUPAC Name5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one
SMILESCC(C)(C)c1ccc(N2CCN(CCCC(=O)CC3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C31H41F3N4O3/c1-30(2,3)24-6-8-25(9-7-24)37-19-17-35(18-20-37)14-4-5-27(39)21-23-12-15-36(16-13-23)26-10-11-29(38(40)41)28(22-26)31(32,33)34/h6-11,22-23H,4-5,12-21H2,1-3H3
InChIKeyQRRVZOFUSLSMDU-UHFFFAOYSA-N
XLogP6.69
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.69
H-Bond Donors ≤ 50
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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Related Compounds

N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide
CID 88872994
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane
CID 157451214
methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one
CID 157053049
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576120
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
CID 58577099
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;3-[4-(4-tert-butylphenyl)piperazin-1-yl]propanoate;N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-1-ium-4-amine;chloride
CID 160640539
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
4-(4-tert-butylphenyl)-N-methyl-N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperazine-1-carboxamide
CID 58118312

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one?
The IUPAC name of 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one (CID 58576531) is 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one.
What is the SMILES notation for 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one?
The canonical SMILES for 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one is CC(C)(C)c1ccc(N2CCN(CCCC(=O)CC3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one?
The InChIKey is QRRVZOFUSLSMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N4O3/c1-30(2,3)24-6-8-25(9-7-24)37-19-17-35(18-20-37)14-4-5-27(39)21-23-12-15-36(16-13-23)26-10-11-29(38(40)41)28(22-26)31(32,33)34/h6-11,22-23H,4-5,12-21H2,1-3H3.
What are the key properties of 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one?
5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one has a molecular weight of 574.69 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one is sourced from PubChem (CID 58576531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).