2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone

C33H38F3N3O4 — CID 58118257

IUPAC2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C33H38F3N3O4/c1-24-21-27(9-16-31(24)43-33(34,35)36)37-26-7-12-29(13-8-26)42-23-32(40)39-19-17-38(18-20-39)28-10-14-30(15-11-28)41-22-25-5-3-2-4-6-25/h2-6,9-11,14-16,21,26,29,37H,7-8,12-13,17-20,22-23H2,1H3
InChIKeyQPFMRVWAVWYRHA-UHFFFAOYSA-N
MW597.68 g/mol
LogP6.56
Rot. Bonds10

About 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone

2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 58118257) has the molecular formula C33H38F3N3O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID58118257
Molecular FormulaC33H38F3N3O4
Molecular Weight597.68 g/mol
Exact Mass597.28
IUPAC Name2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C33H38F3N3O4/c1-24-21-27(9-16-31(24)43-33(34,35)36)37-26-7-12-29(13-8-26)42-23-32(40)39-19-17-38(18-20-39)28-10-14-30(15-11-28)41-22-25-5-3-2-4-6-25/h2-6,9-11,14-16,21,26,29,37H,7-8,12-13,17-20,22-23H2,1H3
InChIKeyQPFMRVWAVWYRHA-UHFFFAOYSA-N
XLogP6.56
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (CID 58118257) is 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)ccc1OC(F)(F)F.
What is the InChIKey of 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is QPFMRVWAVWYRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O4/c1-24-21-27(9-16-31(24)43-33(34,35)36)37-26-7-12-29(13-8-26)42-23-32(40)39-19-17-38(18-20-39)28-10-14-30(15-11-28)41-22-25-5-3-2-4-6-25/h2-6,9-11,14-16,21,26,29,37H,7-8,12-13,17-20,22-23H2,1H3.
What are the key properties of 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 597.68 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58118257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).