1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C15H22F3N3O2 — CID 95348914

IUPAC1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCc1nccn1[C@H]1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C15H22F3N3O2/c1-2-13-19-6-8-21(13)12-4-3-7-20(10-12)14(22)5-9-23-11-15(16,17)18/h6,8,12H,2-5,7,9-11H2,1H3/t12-/m0/s1
InChIKeyALGAKPBZPIWFSU-LBPRGKRZSA-N
MW333.35 g/mol
LogP2.58
Rot. Bonds6

About 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 95348914) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID95348914
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCc1nccn1[C@H]1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C15H22F3N3O2/c1-2-13-19-6-8-21(13)12-4-3-7-20(10-12)14(22)5-9-23-11-15(16,17)18/h6,8,12H,2-5,7,9-11H2,1H3/t12-/m0/s1
InChIKeyALGAKPBZPIWFSU-LBPRGKRZSA-N
XLogP2.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-ethyl-1H-imidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53623121
1-[4-(Dimethylamino)-1-piperidinyl]-3-(1-methyl-1H-imidazol-2-yl)-1-propanone
CID 71738795
1-[3-(2-Methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53618996
1-[3-(2-Methylimidazol-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53620398
1-(3-Imidazol-1-ylpiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 53625729
1-[3-(2-Ethylimidazol-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 72044143
N,N-dimethyl-2-{2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine
CID 72853722
4-(1-methyl-1H-imidazol-2-yl)-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidine
CID 72935564
2,2-difluoro-N-(2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
CID 56739423
4-(1-ethyl-1H-imidazol-2-yl)-1-(3-methoxypropanoyl)piperidine
CID 72911298
(2S)-N-methyl-2-(2-methylimidazol-1-yl)-N-(4-morpholin-4-ylbutyl)propanamide
CID 100068024
4-(2-methoxyethoxy)-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidine
CID 118763011

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 95348914) is 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CCc1nccn1[C@H]1CCCN(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is ALGAKPBZPIWFSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-2-13-19-6-8-21(13)12-4-3-7-20(10-12)14(22)5-9-23-11-15(16,17)18/h6,8,12H,2-5,7,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 333.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 95348914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).