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

C28H33F6N3O3 — CID 58118005

IUPAC2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H33F6N3O3/c1-18-2-3-22(16-25(18)27(29,30)31)36-20-4-8-23(9-5-20)39-17-26(38)37-14-12-21(13-15-37)35-19-6-10-24(11-7-19)40-28(32,33)34/h2-3,6-7,10-11,16,20-21,23,35-36H,4-5,8-9,12-15,17H2,1H3
InChIKeyMPHDGJOORXWCPG-UHFFFAOYSA-N
MW573.58 g/mol
LogP6.76
Rot. Bonds8

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

2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (PubChem CID 58118005) has the molecular formula C28H33F6N3O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
PubChem CID58118005
Molecular FormulaC28H33F6N3O3
Molecular Weight573.58 g/mol
Exact Mass573.24
IUPAC Name2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H33F6N3O3/c1-18-2-3-22(16-25(18)27(29,30)31)36-20-4-8-23(9-5-20)39-17-26(38)37-14-12-21(13-15-37)35-19-6-10-24(11-7-19)40-28(32,33)34/h2-3,6-7,10-11,16,20-21,23,35-36H,4-5,8-9,12-15,17H2,1H3
InChIKeyMPHDGJOORXWCPG-UHFFFAOYSA-N
XLogP6.76
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 56.76
H-Bond Donors ≤ 52
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-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (CID 58118005) is 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is Cc1ccc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The InChIKey is MPHDGJOORXWCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N3O3/c1-18-2-3-22(16-25(18)27(29,30)31)36-20-4-8-23(9-5-20)39-17-26(38)37-14-12-21(13-15-37)35-19-6-10-24(11-7-19)40-28(32,33)34/h2-3,6-7,10-11,16,20-21,23,35-36H,4-5,8-9,12-15,17H2,1H3.
What are the key properties of 2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone has a molecular weight of 573.58 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 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-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 58118005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).