(3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one

C14H17F3N2O2 — CID 7013835

IUPAC(3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one
SMILESCc1cc([C@]2(C(F)(F)F)NC[C@H](C)NC2=O)cc(C)c1O
InChIInChI=1S/C14H17F3N2O2/c1-7-4-10(5-8(2)11(7)20)13(14(15,16)17)12(21)19-9(3)6-18-13/h4-5,9,18,20H,6H2,1-3H3,(H,19,21)/t9-,13-/m0/s1
InChIKeyRTYWNOAMQHSNGT-ZANVPECISA-N
MW302.30 g/mol
LogP1.87
Rot. Bonds1

About (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one

(3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one (PubChem CID 7013835) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one
PubChem CID7013835
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name(3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one
SMILESCc1cc([C@]2(C(F)(F)F)NC[C@H](C)NC2=O)cc(C)c1O
InChIInChI=1S/C14H17F3N2O2/c1-7-4-10(5-8(2)11(7)20)13(14(15,16)17)12(21)19-9(3)6-18-13/h4-5,9,18,20H,6H2,1-3H3,(H,19,21)/t9-,13-/m0/s1
InChIKeyRTYWNOAMQHSNGT-ZANVPECISA-N
XLogP1.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one?
The IUPAC name of (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one (CID 7013835) is (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one.
What is the SMILES notation for (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one?
The canonical SMILES for (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one is Cc1cc([C@]2(C(F)(F)F)NC[C@H](C)NC2=O)cc(C)c1O.
What is the InChIKey of (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one?
The InChIKey is RTYWNOAMQHSNGT-ZANVPECISA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-7-4-10(5-8(2)11(7)20)13(14(15,16)17)12(21)19-9(3)6-18-13/h4-5,9,18,20H,6H2,1-3H3,(H,19,21)/t9-,13-/m0/s1.
What are the key properties of (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one?
(3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one has a molecular weight of 302.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-3-(trifluoromethyl)piperazin-2-one is sourced from PubChem (CID 7013835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).