(3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C18H28F3N5O2 — CID 97344007

IUPAC(3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCC(C)(C)c1nnc(CN2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)o1
InChIInChI=1S/C18H28F3N5O2/c1-17(2,3)16-23-22-14(28-16)11-24-7-9-25(10-8-24)13-5-4-6-26(15(13)27)12-18(19,20)21/h13H,4-12H2,1-3H3/t13-/m1/s1
InChIKeyPLLPONMLPDLEGV-CYBMUJFWSA-N
MW403.45 g/mol
LogP2.04
Rot. Bonds4

About (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 97344007) has the molecular formula C18H28F3N5O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID97344007
Molecular FormulaC18H28F3N5O2
Molecular Weight403.45 g/mol
Exact Mass403.22
IUPAC Name(3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCC(C)(C)c1nnc(CN2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)o1
InChIInChI=1S/C18H28F3N5O2/c1-17(2,3)16-23-22-14(28-16)11-24-7-9-25(10-8-24)13-5-4-6-26(15(13)27)12-18(19,20)21/h13H,4-12H2,1-3H3/t13-/m1/s1
InChIKeyPLLPONMLPDLEGV-CYBMUJFWSA-N
XLogP2.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 97344007) is (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is CC(C)(C)c1nnc(CN2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)o1.
What is the InChIKey of (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is PLLPONMLPDLEGV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H28F3N5O2/c1-17(2,3)16-23-22-14(28-16)11-24-7-9-25(10-8-24)13-5-4-6-26(15(13)27)12-18(19,20)21/h13H,4-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 403.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 97344007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).