2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone

C34H37F6N3O3 — CID 58118375

IUPAC2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H37F6N3O3/c1-23-2-7-27(20-31(23)34(38,39)40)41-26-8-12-29(13-9-26)46-22-32(44)43-18-16-42(17-19-43)28-10-14-30(15-11-28)45-21-24-3-5-25(6-4-24)33(35,36)37/h2-7,10-11,14-15,20,26,29,41H,8-9,12-13,16-19,21-22H2,1H3
InChIKeyYBKKRMPZOBAAGN-UHFFFAOYSA-N
MW649.68 g/mol
LogP7.70
Rot. Bonds9

About 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 58118375) has the molecular formula C34H37F6N3O3 and a molecular weight of 649.68 g/mol. Its IUPAC name is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID58118375
Molecular FormulaC34H37F6N3O3
Molecular Weight649.68 g/mol
Exact Mass649.27
IUPAC Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C34H37F6N3O3/c1-23-2-7-27(20-31(23)34(38,39)40)41-26-8-12-29(13-9-26)46-22-32(44)43-18-16-42(17-19-43)28-10-14-30(15-11-28)45-21-24-3-5-25(6-4-24)33(35,36)37/h2-7,10-11,14-15,20,26,29,41H,8-9,12-13,16-19,21-22H2,1H3
InChIKeyYBKKRMPZOBAAGN-UHFFFAOYSA-N
XLogP7.70
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 58118375) is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is YBKKRMPZOBAAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F6N3O3/c1-23-2-7-27(20-31(23)34(38,39)40)41-26-8-12-29(13-9-26)46-22-32(44)43-18-16-42(17-19-43)28-10-14-30(15-11-28)45-21-24-3-5-25(6-4-24)33(35,36)37/h2-7,10-11,14-15,20,26,29,41H,8-9,12-13,16-19,21-22H2,1H3.
What are the key properties of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 649.68 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58118375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).