1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione

C28H35F3N4O2S — CID 88983969

IUPAC1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
SMILESCc1ccc(N2C[C@H](C)N(C(=S)COC3CCC(Nc4ccc(N=O)c(C(F)(F)F)c4)CC3)C[C@H]2C)cc1
InChIInChI=1S/C28H35F3N4O2S/c1-18-4-9-23(10-5-18)34-15-20(3)35(16-19(34)2)27(38)17-37-24-11-6-21(7-12-24)32-22-8-13-26(33-36)25(14-22)28(29,30)31/h4-5,8-10,13-14,19-21,24,32H,6-7,11-12,15-17H2,1-3H3/t19-,20+,21?,24?/m1/s1
InChIKeyAOXQUZJCZNOEIL-YAQHWNNOSA-N
MW548.68 g/mol
LogP7.08
Rot. Bonds7

About 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione

1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (PubChem CID 88983969) has the molecular formula C28H35F3N4O2S and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.

Molecular Properties

Compound Name1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
PubChem CID88983969
Molecular FormulaC28H35F3N4O2S
Molecular Weight548.68 g/mol
Exact Mass548.24
IUPAC Name1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
SMILESCc1ccc(N2C[C@H](C)N(C(=S)COC3CCC(Nc4ccc(N=O)c(C(F)(F)F)c4)CC3)C[C@H]2C)cc1
InChIInChI=1S/C28H35F3N4O2S/c1-18-4-9-23(10-5-18)34-15-20(3)35(16-19(34)2)27(38)17-37-24-11-6-21(7-12-24)32-22-8-13-26(33-36)25(14-22)28(29,30)31/h4-5,8-10,13-14,19-21,24,32H,6-7,11-12,15-17H2,1-3H3/t19-,20+,21?,24?/m1/s1
InChIKeyAOXQUZJCZNOEIL-YAQHWNNOSA-N
XLogP7.08
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The IUPAC name of 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione (CID 88983969) is 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione.
What is the SMILES notation for 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The canonical SMILES for 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is Cc1ccc(N2C[C@H](C)N(C(=S)COC3CCC(Nc4ccc(N=O)c(C(F)(F)F)c4)CC3)C[C@H]2C)cc1.
What is the InChIKey of 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
The InChIKey is AOXQUZJCZNOEIL-YAQHWNNOSA-N. The full InChI is InChI=1S/C28H35F3N4O2S/c1-18-4-9-23(10-5-18)34-15-20(3)35(16-19(34)2)27(38)17-37-24-11-6-21(7-12-24)32-22-8-13-26(33-36)25(14-22)28(29,30)31/h4-5,8-10,13-14,19-21,24,32H,6-7,11-12,15-17H2,1-3H3/t19-,20+,21?,24?/m1/s1.
What are the key properties of 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione?
1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione has a molecular weight of 548.68 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione is sourced from PubChem (CID 88983969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).