1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine

C25H31F3N2O2S — CID 10299489

IUPAC1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine
SMILESCOc1ccc(S(=O)c2ccc(C(N3CCN(C4CCCCC4)CC3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H31F3N2O2S/c1-32-21-9-13-23(14-10-21)33(31)22-11-7-19(8-12-22)24(25(26,27)28)30-17-15-29(16-18-30)20-5-3-2-4-6-20/h7-14,20,24H,2-6,15-18H2,1H3
InChIKeyIABCBMLUYJFQMB-UHFFFAOYSA-N
MW480.60 g/mol
LogP5.42
Rot. Bonds6

About 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine

1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine (PubChem CID 10299489) has the molecular formula C25H31F3N2O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine
PubChem CID10299489
Molecular FormulaC25H31F3N2O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Name1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine
SMILESCOc1ccc(S(=O)c2ccc(C(N3CCN(C4CCCCC4)CC3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H31F3N2O2S/c1-32-21-9-13-23(14-10-21)33(31)22-11-7-19(8-12-22)24(25(26,27)28)30-17-15-29(16-18-30)20-5-3-2-4-6-20/h7-14,20,24H,2-6,15-18H2,1H3
InChIKeyIABCBMLUYJFQMB-UHFFFAOYSA-N
XLogP5.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine?
The IUPAC name of 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine (CID 10299489) is 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine.
What is the SMILES notation for 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine?
The canonical SMILES for 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine is COc1ccc(S(=O)c2ccc(C(N3CCN(C4CCCCC4)CC3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine?
The InChIKey is IABCBMLUYJFQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2S/c1-32-21-9-13-23(14-10-21)33(31)22-11-7-19(8-12-22)24(25(26,27)28)30-17-15-29(16-18-30)20-5-3-2-4-6-20/h7-14,20,24H,2-6,15-18H2,1H3.
What are the key properties of 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine?
1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine has a molecular weight of 480.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine is sourced from PubChem (CID 10299489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).