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

C14H20F3N3O2 — CID 95344008

IUPAC1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1nccn1[C@H]1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O2/c1-11-18-5-7-20(11)12-3-2-6-19(9-12)13(21)4-8-22-10-14(15,16)17/h5,7,12H,2-4,6,8-10H2,1H3/t12-/m0/s1
InChIKeyFGDKPFUMUIDHOL-LBPRGKRZSA-N
MW319.33 g/mol
LogP2.32
Rot. Bonds5

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

1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 95344008) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID95344008
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1nccn1[C@H]1CCCN(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O2/c1-11-18-5-7-20(11)12-3-2-6-19(9-12)13(21)4-8-22-10-14(15,16)17/h5,7,12H,2-4,6,8-10H2,1H3/t12-/m0/s1
InChIKeyFGDKPFUMUIDHOL-LBPRGKRZSA-N
XLogP2.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 95344008) is 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1nccn1[C@H]1CCCN(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is FGDKPFUMUIDHOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-11-18-5-7-20(11)12-3-2-6-19(9-12)13(21)4-8-22-10-14(15,16)17/h5,7,12H,2-4,6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 319.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 95344008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).