(2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

C15H28F3N3O2 — CID 95309181

IUPAC(2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)NCC(F)(F)F)N1CCN(C[C@H](O)C(C)(C)C)CC1
InChIInChI=1S/C15H28F3N3O2/c1-11(13(23)19-10-15(16,17)18)21-7-5-20(6-8-21)9-12(22)14(2,3)4/h11-12,22H,5-10H2,1-4H3,(H,19,23)/t11-,12-/m0/s1
InChIKeyMJRUIRGKTZXGOE-RYUDHWBXSA-N
MW339.40 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 95309181) has the molecular formula C15H28F3N3O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID95309181
Molecular FormulaC15H28F3N3O2
Molecular Weight339.40 g/mol
Exact Mass339.21
IUPAC Name(2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](C(=O)NCC(F)(F)F)N1CCN(C[C@H](O)C(C)(C)C)CC1
InChIInChI=1S/C15H28F3N3O2/c1-11(13(23)19-10-15(16,17)18)21-7-5-20(6-8-21)9-12(22)14(2,3)4/h11-12,22H,5-10H2,1-4H3,(H,19,23)/t11-,12-/m0/s1
InChIKeyMJRUIRGKTZXGOE-RYUDHWBXSA-N
XLogP1.08
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95610851
(2R)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-prop-2-enylpropanamide
CID 95309166
(2R)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(3-methoxypropyl)propanamide
CID 95311991
(2R)-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95334370
2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78808512
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78836771
2-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 56802896
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95343365
(2R)-1-(4-tert-butylpiperazin-1-yl)-3,3-dimethylbutan-2-ol
CID 146548382
(2S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95899369
N-[(2R)-butan-2-yl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide
CID 124729725
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78788164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 95309181) is (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](C(=O)NCC(F)(F)F)N1CCN(C[C@H](O)C(C)(C)C)CC1.
What is the InChIKey of (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is MJRUIRGKTZXGOE-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28F3N3O2/c1-11(13(23)19-10-15(16,17)18)21-7-5-20(6-8-21)9-12(22)14(2,3)4/h11-12,22H,5-10H2,1-4H3,(H,19,23)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 339.40 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 95309181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).