N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol

C30H36F3N3O3 — CID 142242439

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol
SMILESCO.Cc1cccc(CNCCC(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C29H32F3N3O2.CH4O/c1-20-3-2-4-21(13-20)19-33-8-7-26(16-22-14-24(30)18-25(31)15-22)34-29(36)23-5-6-28(27(32)17-23)35-9-11-37-12-10-35;1-2/h2-6,13-15,17-18,26,33H,7-12,16,19H2,1H3,(H,34,36);2H,1H3
InChIKeyBDHIWGQMOCWESO-UHFFFAOYSA-N
MW543.63 g/mol
LogP4.38
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol

N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol (PubChem CID 142242439) has the molecular formula C30H36F3N3O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol
PubChem CID142242439
Molecular FormulaC30H36F3N3O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol
SMILESCO.Cc1cccc(CNCCC(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C29H32F3N3O2.CH4O/c1-20-3-2-4-21(13-20)19-33-8-7-26(16-22-14-24(30)18-25(31)15-22)34-29(36)23-5-6-28(27(32)17-23)35-9-11-37-12-10-35;1-2/h2-6,13-15,17-18,26,33H,7-12,16,19H2,1H3,(H,34,36);2H,1H3
InChIKeyBDHIWGQMOCWESO-UHFFFAOYSA-N
XLogP4.38
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 142242320
2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide
CID 142241804
N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride
CID 142673323
1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide
CID 142242820
N-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)carbamoylamino]-4-morpholin-4-ylbenzamide
CID 46348983
2-[(3-methylphenyl)methylamino]-N-(2-morpholin-4-ylphenyl)acetamide
CID 108996829
3-fluoro-N-[1-(2-fluorophenoxy)propan-2-yl]-4-morpholin-4-ylbenzamide
CID 138998358
N-[(3-methylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053091
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
CID 142242789
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
CID 142242662
3-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]-4-morpholin-4-ylbenzamide
CID 111107185

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol (CID 142242439) is N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol is CO.Cc1cccc(CNCCC(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(N3CCOCC3)c(F)c2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol?
The InChIKey is BDHIWGQMOCWESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2.CH4O/c1-20-3-2-4-21(13-20)19-33-8-7-26(16-22-14-24(30)18-25(31)15-22)34-29(36)23-5-6-28(27(32)17-23)35-9-11-37-12-10-35;1-2/h2-6,13-15,17-18,26,33H,7-12,16,19H2,1H3,(H,34,36);2H,1H3.
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol?
N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol has a molecular weight of 543.63 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-methylphenyl)methylamino]butan-2-yl]-3-fluoro-4-morpholin-4-ylbenzamide;methanol is sourced from PubChem (CID 142242439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).