3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide

C15H23F2N3O3 — CID 164635533

IUPAC3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)CCOCC(F)F
InChIInChI=1S/C15H23F2N3O3/c1-2-20-7-6-18-15(20)14-11(4-3-8-23-14)19-13(21)5-9-22-10-12(16)17/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,19,21)/t11-,14-/m0/s1
InChIKeyQLLKXJIQTRGRQP-FZMZJTMJSA-N
MW331.36 g/mol
LogP1.91
Rot. Bonds8

About 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide

3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide (PubChem CID 164635533) has the molecular formula C15H23F2N3O3 and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide
PubChem CID164635533
Molecular FormulaC15H23F2N3O3
Molecular Weight331.36 g/mol
Exact Mass331.17
IUPAC Name3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)CCOCC(F)F
InChIInChI=1S/C15H23F2N3O3/c1-2-20-7-6-18-15(20)14-11(4-3-8-23-14)19-13(21)5-9-22-10-12(16)17/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,19,21)/t11-,14-/m0/s1
InChIKeyQLLKXJIQTRGRQP-FZMZJTMJSA-N
XLogP1.91
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
N-[(1-methylimidazol-2-yl)methyl]-2-(oxan-2-yl)acetamide
CID 110226385
2-(1-methyl-1H-imidazol-2-yl)oxan-4-amine
CID 121553057
2,2-difluoro-N-(2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
CID 56739423
2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 56790927
N-[2-(1-methylimidazol-2-yl)ethyl]-2-[[(2R)-oxan-2-yl]methoxy]acetamide
CID 100329714
4-imidazol-1-yl-N-[(3S,4S)-4-methoxyoxan-3-yl]butanamide
CID 164631965
3-fluoropropyl N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamate
CID 164638571
(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546696
[(1R)-3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
CID 122546703
[(1S)-3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
CID 122546710
[3-[4-[Ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
CID 122546722

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide (CID 164635533) is 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide is CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide?
The InChIKey is QLLKXJIQTRGRQP-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H23F2N3O3/c1-2-20-7-6-18-15(20)14-11(4-3-8-23-14)19-13(21)5-9-22-10-12(16)17/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,19,21)/t11-,14-/m0/s1.
What are the key properties of 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide?
3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide has a molecular weight of 331.36 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]propanamide is sourced from PubChem (CID 164635533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).