1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C33H37F3N4O5 — CID 58118456

IUPAC1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(COc2ccc(N3CCN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)cc2)cc1
InChIInChI=1S/C33H37F3N4O5/c1-23-2-4-24(5-3-23)21-44-29-13-9-27(10-14-29)38-16-18-39(19-17-38)32(41)22-45-28-11-6-25(7-12-28)37-26-8-15-31(40(42)43)30(20-26)33(34,35)36/h2-5,8-10,13-15,20,25,28,37H,6-7,11-12,16-19,21-22H2,1H3
InChIKeyWKHBFXIWQALACP-UHFFFAOYSA-N
MW626.68 g/mol
LogP6.59
Rot. Bonds10

About 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 58118456) has the molecular formula C33H37F3N4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID58118456
Molecular FormulaC33H37F3N4O5
Molecular Weight626.68 g/mol
Exact Mass626.27
IUPAC Name1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESCc1ccc(COc2ccc(N3CCN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)cc2)cc1
InChIInChI=1S/C33H37F3N4O5/c1-23-2-4-24(5-3-23)21-44-29-13-9-27(10-14-29)38-16-18-39(19-17-38)32(41)22-45-28-11-6-25(7-12-28)37-26-8-15-31(40(42)43)30(20-26)33(34,35)36/h2-5,8-10,13-15,20,25,28,37H,6-7,11-12,16-19,21-22H2,1H3
InChIKeyWKHBFXIWQALACP-UHFFFAOYSA-N
XLogP6.59
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 58118456) is 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc(COc2ccc(N3CCN(C(=O)COC4CCC(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is WKHBFXIWQALACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O5/c1-23-2-4-24(5-3-23)21-44-29-13-9-27(10-14-29)38-16-18-39(19-17-38)32(41)22-45-28-11-6-25(7-12-28)37-26-8-15-31(40(42)43)30(20-26)33(34,35)36/h2-5,8-10,13-15,20,25,28,37H,6-7,11-12,16-19,21-22H2,1H3.
What are the key properties of 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 626.68 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 58118456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).