[(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C18H24F3N3O — CID 99970242

IUPAC[(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCN1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C18H24F3N3O/c1-22-7-3-4-14(13-22)17(25)24-10-8-23(9-11-24)16-6-2-5-15(12-16)18(19,20)21/h2,5-6,12,14H,3-4,7-11,13H2,1H3/t14-/m0/s1
InChIKeyCDERTBBGJFBKHK-AWEZNQCLSA-N
MW355.40 g/mol
LogP2.70
Rot. Bonds2

About [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 99970242) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID99970242
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name[(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCN1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C18H24F3N3O/c1-22-7-3-4-14(13-22)17(25)24-10-8-23(9-11-24)16-6-2-5-15(12-16)18(19,20)21/h2,5-6,12,14H,3-4,7-11,13H2,1H3/t14-/m0/s1
InChIKeyCDERTBBGJFBKHK-AWEZNQCLSA-N
XLogP2.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 99970242) is [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CN1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is CDERTBBGJFBKHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-22-7-3-4-14(13-22)17(25)24-10-8-23(9-11-24)16-6-2-5-15(12-16)18(19,20)21/h2,5-6,12,14H,3-4,7-11,13H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 355.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 99970242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).