1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one

C26H29ClF3N3O3 — CID 58118020

IUPAC1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)C(=O)C3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H29ClF3N3O3/c1-17-2-5-20(14-23(17)26(28,29)30)31-19-6-10-22(11-7-19)36-16-25(35)32-12-13-33(24(34)15-32)21-8-3-18(27)4-9-21/h2-5,8-9,14,19,22,31H,6-7,10-13,15-16H2,1H3
InChIKeyWYITXBXJTODDCJ-UHFFFAOYSA-N
MW523.98 g/mol
LogP5.28
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one

1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one (PubChem CID 58118020) has the molecular formula C26H29ClF3N3O3 and a molecular weight of 523.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one
PubChem CID58118020
Molecular FormulaC26H29ClF3N3O3
Molecular Weight523.98 g/mol
Exact Mass523.18
IUPAC Name1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one
SMILESCc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)C(=O)C3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H29ClF3N3O3/c1-17-2-5-20(14-23(17)26(28,29)30)31-19-6-10-22(11-7-19)36-16-25(35)32-12-13-33(24(34)15-32)21-8-3-18(27)4-9-21/h2-5,8-9,14,19,22,31H,6-7,10-13,15-16H2,1H3
InChIKeyWYITXBXJTODDCJ-UHFFFAOYSA-N
XLogP5.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one (CID 58118020) is 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one is Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)C(=O)C3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one?
The InChIKey is WYITXBXJTODDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O3/c1-17-2-5-20(14-23(17)26(28,29)30)31-19-6-10-22(11-7-19)36-16-25(35)32-12-13-33(24(34)15-32)21-8-3-18(27)4-9-21/h2-5,8-9,14,19,22,31H,6-7,10-13,15-16H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one?
1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one has a molecular weight of 523.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperazin-2-one is sourced from PubChem (CID 58118020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).