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

C30H32F4N4O4 — CID 90150015

IUPAC1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one
SMILESCC(OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C30H32F4N4O4/c1-19(29(39)37-14-12-36(13-15-37)25-8-3-20-16-22(31)4-2-21(20)17-25)42-26-9-5-23(6-10-26)35-24-7-11-28(38(40)41)27(18-24)30(32,33)34/h2-4,7-8,11,16-19,23,26,35H,5-6,9-10,12-15H2,1H3
InChIKeyIULXIYQRPHKPSR-UHFFFAOYSA-N
MW588.60 g/mol
LogP6.38
Rot. Bonds7

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

1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one (PubChem CID 90150015) has the molecular formula C30H32F4N4O4 and a molecular weight of 588.60 g/mol. Its IUPAC name is 1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one.

Molecular Properties

Compound Name1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one
PubChem CID90150015
Molecular FormulaC30H32F4N4O4
Molecular Weight588.60 g/mol
Exact Mass588.24
IUPAC Name1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one
SMILESCC(OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C30H32F4N4O4/c1-19(29(39)37-14-12-36(13-15-37)25-8-3-20-16-22(31)4-2-21(20)17-25)42-26-9-5-23(6-10-26)35-24-7-11-28(38(40)41)27(18-24)30(32,33)34/h2-4,7-8,11,16-19,23,26,35H,5-6,9-10,12-15H2,1H3
InChIKeyIULXIYQRPHKPSR-UHFFFAOYSA-N
XLogP6.38
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 56.38
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)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one?
The IUPAC name of 1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one (CID 90150015) is 1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one.
What is the SMILES notation for 1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one?
The canonical SMILES for 1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one is CC(OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)C(=O)N1CCN(c2ccc3cc(F)ccc3c2)CC1.
What is the InChIKey of 1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one?
The InChIKey is IULXIYQRPHKPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O4/c1-19(29(39)37-14-12-36(13-15-37)25-8-3-20-16-22(31)4-2-21(20)17-25)42-26-9-5-23(6-10-26)35-24-7-11-28(38(40)41)27(18-24)30(32,33)34/h2-4,7-8,11,16-19,23,26,35H,5-6,9-10,12-15H2,1H3.
What are the key properties of 1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one?
1-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one has a molecular weight of 588.60 g/mol, XLogP of 6.38, 7 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)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropan-1-one is sourced from PubChem (CID 90150015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).