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

C29H30ClF3N4O4 — CID 90149846

IUPAC1-[4-(6-chloronaphthalen-2-yl)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(c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C29H30ClF3N4O4/c30-21-3-1-20-16-24(7-2-19(20)15-21)35-11-13-36(14-12-35)28(38)18-41-25-8-4-22(5-9-25)34-23-6-10-27(37(39)40)26(17-23)29(31,32)33/h1-3,6-7,10,15-17,22,25,34H,4-5,8-9,11-14,18H2
InChIKeyKMJQCSAGVWBDHW-UHFFFAOYSA-N
MW591.03 g/mol
LogP6.51
Rot. Bonds7

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

1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90149846) has the molecular formula C29H30ClF3N4O4 and a molecular weight of 591.03 g/mol. Its IUPAC name is 1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90149846
Molecular FormulaC29H30ClF3N4O4
Molecular Weight591.03 g/mol
Exact Mass590.19
IUPAC Name1-[4-(6-chloronaphthalen-2-yl)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(c2ccc3cc(Cl)ccc3c2)CC1
InChIInChI=1S/C29H30ClF3N4O4/c30-21-3-1-20-16-24(7-2-19(20)15-21)35-11-13-36(14-12-35)28(38)18-41-25-8-4-22(5-9-25)34-23-6-10-27(37(39)40)26(17-23)29(31,32)33/h1-3,6-7,10,15-17,22,25,34H,4-5,8-9,11-14,18H2
InChIKeyKMJQCSAGVWBDHW-UHFFFAOYSA-N
XLogP6.51
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.03
LogP ≤ 56.51
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-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90149846) is 1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(6-chloronaphthalen-2-yl)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(c2ccc3cc(Cl)ccc3c2)CC1.
What is the InChIKey of 1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is KMJQCSAGVWBDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O4/c30-21-3-1-20-16-24(7-2-19(20)15-21)35-11-13-36(14-12-35)28(38)18-41-25-8-4-22(5-9-25)34-23-6-10-27(37(39)40)26(17-23)29(31,32)33/h1-3,6-7,10,15-17,22,25,34H,4-5,8-9,11-14,18H2.
What are the key properties of 1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 591.03 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloronaphthalen-2-yl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90149846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).