(3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one

C14H22F3N3O2 — CID 141427502

IUPAC(3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one
SMILESC[C@@H]1NCCN(CCC(=O)N2CCC(C(F)(F)F)CC2)C1=O
InChIInChI=1S/C14H22F3N3O2/c1-10-13(22)20(9-5-18-10)8-4-12(21)19-6-2-11(3-7-19)14(15,16)17/h10-11,18H,2-9H2,1H3/t10-/m0/s1
InChIKeyHFTPKYIADDMJPJ-JTQLQIEISA-N
MW321.34 g/mol
LogP1.00
Rot. Bonds3

About (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one

(3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one (PubChem CID 141427502) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one
PubChem CID141427502
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Name(3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one
SMILESC[C@@H]1NCCN(CCC(=O)N2CCC(C(F)(F)F)CC2)C1=O
InChIInChI=1S/C14H22F3N3O2/c1-10-13(22)20(9-5-18-10)8-4-12(21)19-6-2-11(3-7-19)14(15,16)17/h10-11,18H,2-9H2,1H3/t10-/m0/s1
InChIKeyHFTPKYIADDMJPJ-JTQLQIEISA-N
XLogP1.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one?
The IUPAC name of (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one (CID 141427502) is (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one?
The canonical SMILES for (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one is C[C@@H]1NCCN(CCC(=O)N2CCC(C(F)(F)F)CC2)C1=O.
What is the InChIKey of (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one?
The InChIKey is HFTPKYIADDMJPJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-10-13(22)20(9-5-18-10)8-4-12(21)19-6-2-11(3-7-19)14(15,16)17/h10-11,18H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one?
(3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one has a molecular weight of 321.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperazin-2-one is sourced from PubChem (CID 141427502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).