1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile

C60H75ClF6N8O4 — CID 159736985

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 159736985) has the molecular formula C60H75ClF6N8O4 and a molecular weight of 1121.75 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 159736985
• Molecular Formula: C60H75ClF6N8O4
• Molecular Weight: 1121.75 g/mol
• Exact Mass: 1120.55
• IUPAC Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)(C)c1ccc(N2CCN(C(=O)CCl)CC2)cc1.CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1.N#Cc1ccc(NC2CCC(O)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C30H37F3N4O2.C16H23ClN2O.C14H15F3N2O/c1-29(2,3)22-5-10-25(11-6-22)36-14-16-37(17-15-36)28(38)20-39-26-12-8-23(9-13-26)35-24-7-4-21(19-34)27(18-24)30(31,32)33;1-16(2,3)13-4-6-14(7-5-13)18-8-10-19(11-9-18)15(20)12-17;15-14(16,17)13-7-11(2-1-9(13)8-18)19-10-3-5-12(20)6-4-10/h4-7,10-11,18,23,26,35H,8-9,12-17,20H2,1-3H3;4-7H,8-12H2,1-3H3;1-2,7,10,12,19-20H,3-6H2
• InChIKey: NBYSKBUCDIBEDX-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 148.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.75
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile (CID 159736985) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile is CC(C)(C)c1ccc(N2CCN(C(=O)CCl)CC2)cc1.CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1.N#Cc1ccc(NC2CCC(O)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile?

The InChIKey is NBYSKBUCDIBEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O2.C16H23ClN2O.C14H15F3N2O/c1-29(2,3)22-5-10-25(11-6-22)36-14-16-37(17-15-36)28(38)20-39-26-12-8-23(9-13-26)35-24-7-4-21(19-34)27(18-24)30(31,32)33;1-16(2,3)13-4-6-14(7-5-13)18-8-10-19(11-9-18)15(20)12-17;15-14(16,17)13-7-11(2-1-9(13)8-18)19-10-3-5-12(20)6-4-10/h4-7,10-11,18,23,26,35H,8-9,12-17,20H2,1-3H3;4-7H,8-12H2,1-3H3;1-2,7,10,12,19-20H,3-6H2.

What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile?

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 1121.75 g/mol, XLogP of 12.13, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-chloroethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile;4-[(4-hydroxycyclohexyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 159736985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).