1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one

C28H32ClF6N3O3 — CID 162556957

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one (PubChem CID 162556957) has the molecular formula C28H32ClF6N3O3 and a molecular weight of 608.02 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one
• PubChem CID: 162556957
• Molecular Formula: C28H32ClF6N3O3
• Molecular Weight: 608.02 g/mol
• Exact Mass: 607.20
• IUPAC Name: 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one
• SMILES: O=C(CCOC1CCC(CNc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H32ClF6N3O3/c29-20-3-6-22(7-4-20)37-12-14-38(15-13-37)26(39)11-16-40-23-8-1-19(2-9-23)18-36-21-5-10-25(41-28(33,34)35)24(17-21)27(30,31)32/h3-7,10,17,19,23,36H,1-2,8-9,11-16,18H2
• InChIKey: VUOAHAWMYTUAOS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.02
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one?

The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one (CID 162556957) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one.

What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one?

The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one is O=C(CCOC1CCC(CNc2ccc(OC(F)(F)F)c(C(F)(F)F)c2)CC1)N1CCN(c2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one?

The InChIKey is VUOAHAWMYTUAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF6N3O3/c29-20-3-6-22(7-4-20)37-12-14-38(15-13-37)26(39)11-16-40-23-8-1-19(2-9-23)18-36-21-5-10-25(41-28(33,34)35)24(17-21)27(30,31)32/h3-7,10,17,19,23,36H,1-2,8-9,11-16,18H2.

What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one?

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one has a molecular weight of 608.02 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[[4-(trifluoromethoxy)-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxypropan-1-one is sourced from PubChem (CID 162556957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).