5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide

C20H28FN3O4 — CID 154966981

IUPAC5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
SMILESCC(CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(C#N)ccc1F
InChIInChI=1S/C20H28FN3O4/c1-13(24-18(26)15-8-14(10-22)6-7-16(15)21)11-23-17(25)9-19(2,3)12-28-20(4,5)27/h6-8,13,27H,9,11-12H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyPOTVDPPTQCUBAI-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.09
Rot. Bonds9

About 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide

5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (PubChem CID 154966981) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
PubChem CID154966981
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
SMILESCC(CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(C#N)ccc1F
InChIInChI=1S/C20H28FN3O4/c1-13(24-18(26)15-8-14(10-22)6-7-16(15)21)11-23-17(25)9-19(2,3)12-28-20(4,5)27/h6-8,13,27H,9,11-12H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyPOTVDPPTQCUBAI-UHFFFAOYSA-N
XLogP2.09
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154966978
2,4-difluoro-5-hydroxy-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154967005
5-chloro-2,4-difluoro-N-[(2S)-1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide
CID 154967004
5-cyano-2-fluoro-N-propan-2-ylbenzamide
CID 83405153
5-chloro-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 62090270
2-(4-cyano-2-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 78916121
5-bromo-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 55135191
3-ethynyl-N-[(2S)-1-[(4-hydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
CID 154979680
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 82949591
2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 55005001
3-cyano-N-[(2S)-1-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propan-2-yl]benzamide
CID 164703486
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The IUPAC name of 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide (CID 154966981) is 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide.
What is the SMILES notation for 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The canonical SMILES for 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is CC(CNC(=O)CC(C)(C)COC(C)(C)O)NC(=O)c1cc(C#N)ccc1F.
What is the InChIKey of 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
The InChIKey is POTVDPPTQCUBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-13(24-18(26)15-8-14(10-22)6-7-16(15)21)11-23-17(25)9-19(2,3)12-28-20(4,5)27/h6-8,13,27H,9,11-12H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide?
5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide has a molecular weight of 393.46 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-fluoro-N-[1-[[4-(2-hydroxypropan-2-yloxy)-3,3-dimethylbutanoyl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 154966981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).