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

C31H34F4N4O4 — CID 90150060

IUPAC1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCC(c1ccc2cc(F)ccc2c1)N1CCN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C31H34F4N4O4/c1-20(21-2-3-23-17-24(32)5-4-22(23)16-21)37-12-14-38(15-13-37)30(40)19-43-27-9-6-25(7-10-27)36-26-8-11-29(39(41)42)28(18-26)31(33,34)35/h2-5,8,11,16-18,20,25,27,36H,6-7,9-10,12-15,19H2,1H3
InChIKeyKEEVHBVEYZZWNG-UHFFFAOYSA-N
MW602.63 g/mol
LogP6.55
Rot. Bonds8

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

1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90150060) has the molecular formula C31H34F4N4O4 and a molecular weight of 602.63 g/mol. Its IUPAC name is 1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90150060
Molecular FormulaC31H34F4N4O4
Molecular Weight602.63 g/mol
Exact Mass602.25
IUPAC Name1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCC(c1ccc2cc(F)ccc2c1)N1CCN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C31H34F4N4O4/c1-20(21-2-3-23-17-24(32)5-4-22(23)16-21)37-12-14-38(15-13-37)30(40)19-43-27-9-6-25(7-10-27)36-26-8-11-29(39(41)42)28(18-26)31(33,34)35/h2-5,8,11,16-18,20,25,27,36H,6-7,9-10,12-15,19H2,1H3
InChIKeyKEEVHBVEYZZWNG-UHFFFAOYSA-N
XLogP6.55
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 56.55
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-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90150060) is 1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CC(c1ccc2cc(F)ccc2c1)N1CCN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is KEEVHBVEYZZWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N4O4/c1-20(21-2-3-23-17-24(32)5-4-22(23)16-21)37-12-14-38(15-13-37)30(40)19-43-27-9-6-25(7-10-27)36-26-8-11-29(39(41)42)28(18-26)31(33,34)35/h2-5,8,11,16-18,20,25,27,36H,6-7,9-10,12-15,19H2,1H3.
What are the key properties of 1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 602.63 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(6-fluoronaphthalen-2-yl)ethyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90150060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).