(3S)-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 97344008

IUPAC(3S)-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-/m0/s1
InChIKeyPLLPONMLPDLEGV-ZDUSSCGKSA-N
MW403.45 g/mol
LogP2.04
Rot. Bonds4

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

(3S)-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 97344008) has the molecular formula C18H28F3N5O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3S)-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(3S)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID97344008
Molecular FormulaC18H28F3N5O2
Molecular Weight403.45 g/mol
Exact Mass403.22
IUPAC Name(3S)-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-/m0/s1
InChIKeyPLLPONMLPDLEGV-ZDUSSCGKSA-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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Related Compounds

[4-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-piperidin-1-ylmethanone
CID 53499298
2-Cyclopentyl-9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70717194
2-Cyclopropyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70759191
N-ethyl-1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 72115526
3-[4-[(5-Cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75474228
3-[4-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75474245
1-(4-Methylpiperidin-1-yl)-2-(4-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)propan-1-one
CID 90542191
(3R)-N-ethyl-1-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 96075101
(3S)-N-ethyl-1-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 96075102
(3R)-3-[4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97343975
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 97344008) is (3S)-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 (3S)-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 (3S)-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 (3S)-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-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of (3S)-3-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S)-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 (3S)-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 97344008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).