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

C32H36F3N3O2 — CID 58118124

IUPAC2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4-c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H36F3N3O2/c1-23-11-12-26(21-29(23)32(33,34)35)36-25-13-15-27(16-14-25)40-22-31(39)38-19-17-37(18-20-38)30-10-6-5-9-28(30)24-7-3-2-4-8-24/h2-12,21,25,27,36H,13-20,22H2,1H3
InChIKeySBAHSAAIKYUKAP-UHFFFAOYSA-N
MW551.65 g/mol
LogP6.77
Rot. Bonds7

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

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone (PubChem CID 58118124) has the molecular formula C32H36F3N3O2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
PubChem CID58118124
Molecular FormulaC32H36F3N3O2
Molecular Weight551.65 g/mol
Exact Mass551.28
IUPAC Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4-c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H36F3N3O2/c1-23-11-12-26(21-29(23)32(33,34)35)36-25-13-15-27(16-14-25)40-22-31(39)38-19-17-37(18-20-38)30-10-6-5-9-28(30)24-7-3-2-4-8-24/h2-12,21,25,27,36H,13-20,22H2,1H3
InChIKeySBAHSAAIKYUKAP-UHFFFAOYSA-N
XLogP6.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone (CID 58118124) is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccccc4-c4ccccc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone?
The InChIKey is SBAHSAAIKYUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O2/c1-23-11-12-26(21-29(23)32(33,34)35)36-25-13-15-27(16-14-25)40-22-31(39)38-19-17-37(18-20-38)30-10-6-5-9-28(30)24-7-3-2-4-8-24/h2-12,21,25,27,36H,13-20,22H2,1H3.
What are the key properties of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone?
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone has a molecular weight of 551.65 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58118124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).