[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone

C20H27F3N2O4S — CID 163751513

IUPAC[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1C(=O)C1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N2O4S/c1-14-13-24(16-4-3-5-17(12-16)30(2,28)29)10-11-25(14)18(26)15-6-8-19(27,9-7-15)20(21,22)23/h3-5,12,14-15,27H,6-11,13H2,1-2H3/t14-,15?,19?/m0/s1
InChIKeyLQJKZNVHTGQPRC-XVTSOASTSA-N
MW448.51 g/mol
LogP2.61
Rot. Bonds3

About [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone

[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone (PubChem CID 163751513) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone
PubChem CID163751513
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC Name[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1C(=O)C1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N2O4S/c1-14-13-24(16-4-3-5-17(12-16)30(2,28)29)10-11-25(14)18(26)15-6-8-19(27,9-7-15)20(21,22)23/h3-5,12,14-15,27H,6-11,13H2,1-2H3/t14-,15?,19?/m0/s1
InChIKeyLQJKZNVHTGQPRC-XVTSOASTSA-N
XLogP2.61
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone (CID 163751513) is [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone is C[C@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1C(=O)C1CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone?
The InChIKey is LQJKZNVHTGQPRC-XVTSOASTSA-N. The full InChI is InChI=1S/C20H27F3N2O4S/c1-14-13-24(16-4-3-5-17(12-16)30(2,28)29)10-11-25(14)18(26)15-6-8-19(27,9-7-15)20(21,22)23/h3-5,12,14-15,27H,6-11,13H2,1-2H3/t14-,15?,19?/m0/s1.
What are the key properties of [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone?
[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone has a molecular weight of 448.51 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(2S)-2-methyl-4-(3-methylsulfonylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 163751513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).