(3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C18H26F3N5O2 — CID 97343976

IUPAC(3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1[C@@H](N2CCN(Cc3nnc(C4CCC4)o3)CC2)CCCN1CC(F)(F)F
InChIInChI=1S/C18H26F3N5O2/c19-18(20,21)12-26-6-2-5-14(17(26)27)25-9-7-24(8-10-25)11-15-22-23-16(28-15)13-3-1-4-13/h13-14H,1-12H2/t14-/m0/s1
InChIKeySAHKPVFZKZVLTE-AWEZNQCLSA-N
MW401.43 g/mol
LogP2.01
Rot. Bonds5

About (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 97343976) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID97343976
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Name(3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1[C@@H](N2CCN(Cc3nnc(C4CCC4)o3)CC2)CCCN1CC(F)(F)F
InChIInChI=1S/C18H26F3N5O2/c19-18(20,21)12-26-6-2-5-14(17(26)27)25-9-7-24(8-10-25)11-15-22-23-16(28-15)13-3-1-4-13/h13-14H,1-12H2/t14-/m0/s1
InChIKeySAHKPVFZKZVLTE-AWEZNQCLSA-N
XLogP2.01
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 97343976) is (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1[C@@H](N2CCN(Cc3nnc(C4CCC4)o3)CC2)CCCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is SAHKPVFZKZVLTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c19-18(20,21)12-26-6-2-5-14(17(26)27)25-9-7-24(8-10-25)11-15-22-23-16(28-15)13-3-1-4-13/h13-14H,1-12H2/t14-/m0/s1.
What are the key properties of (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 401.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 97343976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).