3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

C25H38F3N3O3 — CID 143855550

IUPAC3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
SMILESC/N=C(\C(=O)NC(C(=O)NCCCO)C(C)(C)C)c1cccc(F)c1C.CCC1CC(F)(F)C1
InChIInChI=1S/C19H28FN3O3.C6H10F2/c1-12-13(8-6-9-14(12)20)15(21-5)17(25)23-16(19(2,3)4)18(26)22-10-7-11-24;1-2-5-3-6(7,8)4-5/h6,8-9,16,24H,7,10-11H2,1-5H3,(H,22,26)(H,23,25);5H,2-4H2,1H3/b21-15-;
InChIKeyYSAMUZKFAJEWEV-XGRJIHFXSA-N
MW485.59 g/mol
LogP4.02
Rot. Bonds8

About 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide (PubChem CID 143855550) has the molecular formula C25H38F3N3O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
PubChem CID143855550
Molecular FormulaC25H38F3N3O3
Molecular Weight485.59 g/mol
Exact Mass485.29
IUPAC Name3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
SMILESC/N=C(\C(=O)NC(C(=O)NCCCO)C(C)(C)C)c1cccc(F)c1C.CCC1CC(F)(F)C1
InChIInChI=1S/C19H28FN3O3.C6H10F2/c1-12-13(8-6-9-14(12)20)15(21-5)17(25)23-16(19(2,3)4)18(26)22-10-7-11-24;1-2-5-3-6(7,8)4-5/h6,8-9,16,24H,7,10-11H2,1-5H3,(H,22,26)(H,23,25);5H,2-4H2,1H3/b21-15-;
InChIKeyYSAMUZKFAJEWEV-XGRJIHFXSA-N
XLogP4.02
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The IUPAC name of 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide (CID 143855550) is 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide.
What is the SMILES notation for 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The canonical SMILES for 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide is C/N=C(\C(=O)NC(C(=O)NCCCO)C(C)(C)C)c1cccc(F)c1C.CCC1CC(F)(F)C1.
What is the InChIKey of 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
The InChIKey is YSAMUZKFAJEWEV-XGRJIHFXSA-N. The full InChI is InChI=1S/C19H28FN3O3.C6H10F2/c1-12-13(8-6-9-14(12)20)15(21-5)17(25)23-16(19(2,3)4)18(26)22-10-7-11-24;1-2-5-3-6(7,8)4-5/h6,8-9,16,24H,7,10-11H2,1-5H3,(H,22,26)(H,23,25);5H,2-4H2,1H3/b21-15-;.
What are the key properties of 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide?
3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide has a molecular weight of 485.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-difluorocyclobutane;2-[[2-(3-fluoro-2-methylphenyl)-2-methyliminoacetyl]amino]-N-(3-hydroxypropyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 143855550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).