(2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C25H29F3N2O3S — CID 11294866

IUPAC(2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C2CCCCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C25H29F3N2O3S/c1-34(32,33)21-11-12-22(18-5-3-2-4-6-18)23(17-21)24(31)30-15-13-29(14-16-30)20-9-7-19(8-10-20)25(26,27)28/h7-12,17-18H,2-6,13-16H2,1H3
InChIKeyKFAXJQMUMIBYAF-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.12
Rot. Bonds4

About (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 11294866) has the molecular formula C25H29F3N2O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID11294866
Molecular FormulaC25H29F3N2O3S
Molecular Weight494.58 g/mol
Exact Mass494.19
IUPAC Name(2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C2CCCCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C25H29F3N2O3S/c1-34(32,33)21-11-12-22(18-5-3-2-4-6-18)23(17-21)24(31)30-15-13-29(14-16-30)20-9-7-19(8-10-20)25(26,27)28/h7-12,17-18H,2-6,13-16H2,1H3
InChIKeyKFAXJQMUMIBYAF-UHFFFAOYSA-N
XLogP5.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 11294866) is (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(C2CCCCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is KFAXJQMUMIBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3S/c1-34(32,33)21-11-12-22(18-5-3-2-4-6-18)23(17-21)24(31)30-15-13-29(14-16-30)20-9-7-19(8-10-20)25(26,27)28/h7-12,17-18H,2-6,13-16H2,1H3.
What are the key properties of (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 494.58 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11294866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).