1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C30H32F4N4O4 — CID 90149995

IUPAC1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C30H32F4N4O4/c31-23-4-3-21-15-20(1-2-22(21)16-23)18-36-11-13-37(14-12-36)29(39)19-42-26-8-5-24(6-9-26)35-25-7-10-28(38(40)41)27(17-25)30(32,33)34/h1-4,7,10,15-17,24,26,35H,5-6,8-9,11-14,18-19H2
InChIKeyBVNRSIOCNPGNNI-UHFFFAOYSA-N
MW588.60 g/mol
LogP5.99
Rot. Bonds8

About 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90149995) has the molecular formula C30H32F4N4O4 and a molecular weight of 588.60 g/mol. Its IUPAC name is 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90149995
Molecular FormulaC30H32F4N4O4
Molecular Weight588.60 g/mol
Exact Mass588.24
IUPAC Name1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESO=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C30H32F4N4O4/c31-23-4-3-21-15-20(1-2-22(21)16-23)18-36-11-13-37(14-12-36)29(39)19-42-26-8-5-24(6-9-26)35-25-7-10-28(38(40)41)27(17-25)30(32,33)34/h1-4,7,10,15-17,24,26,35H,5-6,8-9,11-14,18-19H2
InChIKeyBVNRSIOCNPGNNI-UHFFFAOYSA-N
XLogP5.99
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 55.99
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-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90149995) is 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(Cc2ccc3cc(F)ccc3c2)CC1.
What is the InChIKey of 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is BVNRSIOCNPGNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O4/c31-23-4-3-21-15-20(1-2-22(21)16-23)18-36-11-13-37(14-12-36)29(39)19-42-26-8-5-24(6-9-26)35-25-7-10-28(38(40)41)27(17-25)30(32,33)34/h1-4,7,10,15-17,24,26,35H,5-6,8-9,11-14,18-19H2.
What are the key properties of 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 588.60 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-fluoronaphthalen-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90149995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).