3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one

C28H36F3N5O4 — CID 134166902

IUPAC3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2cccc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)n2)CC1
InChIInChI=1S/C28H36F3N5O4/c1-27(2,3)18-26(37)35-15-13-34(14-16-35)24-5-4-6-25(33-24)40-21-10-7-19(8-11-21)32-20-9-12-23(36(38)39)22(17-20)28(29,30)31/h4-6,9,12,17,19,21,32H,7-8,10-11,13-16,18H2,1-3H3
InChIKeySUSYWDSGDFODLC-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.90
Rot. Bonds7

About 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one (PubChem CID 134166902) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one
PubChem CID134166902
Molecular FormulaC28H36F3N5O4
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC Name3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2cccc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)n2)CC1
InChIInChI=1S/C28H36F3N5O4/c1-27(2,3)18-26(37)35-15-13-34(14-16-35)24-5-4-6-25(33-24)40-21-10-7-19(8-11-21)32-20-9-12-23(36(38)39)22(17-20)28(29,30)31/h4-6,9,12,17,19,21,32H,7-8,10-11,13-16,18H2,1-3H3
InChIKeySUSYWDSGDFODLC-UHFFFAOYSA-N
XLogP5.90
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one (CID 134166902) is 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCN(c2cccc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)n2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one?
The InChIKey is SUSYWDSGDFODLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O4/c1-27(2,3)18-26(37)35-15-13-34(14-16-35)24-5-4-6-25(33-24)40-21-10-7-19(8-11-21)32-20-9-12-23(36(38)39)22(17-20)28(29,30)31/h4-6,9,12,17,19,21,32H,7-8,10-11,13-16,18H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one has a molecular weight of 563.62 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 134166902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).