2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide

C12H16F2N4O3 — CID 126839700

IUPAC2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide
SMILESCN(Cc1ncc[nH]1)C(=O)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C12H16F2N4O3/c1-17(8-9-15-2-3-16-9)10(19)12(13,14)11(20)18-4-6-21-7-5-18/h2-3H,4-8H2,1H3,(H,15,16)
InChIKeyKHBCFRTVEQWDSE-UHFFFAOYSA-N
MW302.28 g/mol
LogP-0.14
Rot. Bonds4

About 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide

2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide (PubChem CID 126839700) has the molecular formula C12H16F2N4O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide.

Molecular Properties

Compound Name2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide
PubChem CID126839700
Molecular FormulaC12H16F2N4O3
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC Name2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide
SMILESCN(Cc1ncc[nH]1)C(=O)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C12H16F2N4O3/c1-17(8-9-15-2-3-16-9)10(19)12(13,14)11(20)18-4-6-21-7-5-18/h2-3H,4-8H2,1H3,(H,15,16)
InChIKeyKHBCFRTVEQWDSE-UHFFFAOYSA-N
XLogP-0.14
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1H-imidazol-2-yl)-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidine
CID 70748224
[4-(1H-imidazol-2-ylmethyl)-2-methylmorpholin-2-yl]-morpholin-4-ylmethanone
CID 110268350
(8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537141
Morpholinocarbonylimidazole
CID 110466405
1-(1H-imidazol-2-ylmethyl)-4-(methoxyacetyl)-1,4-diazepane
CID 50952666
2,2-difluoro-N-(2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]morpholin-2-yl}ethyl)acetamide
CID 56739423
3-(2-Methoxyethyl)-1-methyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
CID 72022858
(3S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 164629415
2-[1-(2,2-diethoxyethyl)imidazol-2-yl]-N-(3,3,3-trifluoropropyl)acetamide
CID 140233205
2-(1H-imidazol-2-yl)-N-(3,3,3-trifluoropropyl)acetamide
CID 140233246
US10716791, Code KP-292
CID 154999028
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 43132175

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide?
The IUPAC name of 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide (CID 126839700) is 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide.
What is the SMILES notation for 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide?
The canonical SMILES for 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide is CN(Cc1ncc[nH]1)C(=O)C(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide?
The InChIKey is KHBCFRTVEQWDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O3/c1-17(8-9-15-2-3-16-9)10(19)12(13,14)11(20)18-4-6-21-7-5-18/h2-3H,4-8H2,1H3,(H,15,16).
What are the key properties of 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide?
2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide has a molecular weight of 302.28 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-morpholin-4-yl-3-oxopropanamide is sourced from PubChem (CID 126839700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).