N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide

C21H24F4N4O — CID 163637155

IUPACN-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide
SMILESCC(=O)NCCCC(/N=C1\NC2=CC(F)=CCC2(C)N1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F4N4O/c1-13(30)26-10-4-7-17(14-5-3-6-15(11-14)21(23,24)25)27-19-28-18-12-16(22)8-9-20(18,2)29-19/h3,5-6,8,11-12,17H,4,7,9-10H2,1-2H3,(H,26,30)(H2,27,28,29)
InChIKeyIBDOEYOWRDBQMB-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.11
Rot. Bonds6

About N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide

N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide (PubChem CID 163637155) has the molecular formula C21H24F4N4O and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide
PubChem CID163637155
Molecular FormulaC21H24F4N4O
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC NameN-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide
SMILESCC(=O)NCCCC(/N=C1\NC2=CC(F)=CCC2(C)N1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F4N4O/c1-13(30)26-10-4-7-17(14-5-3-6-15(11-14)21(23,24)25)27-19-28-18-12-16(22)8-9-20(18,2)29-19/h3,5-6,8,11-12,17H,4,7,9-10H2,1-2H3,(H,26,30)(H2,27,28,29)
InChIKeyIBDOEYOWRDBQMB-UHFFFAOYSA-N
XLogP4.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 95632661
N-[(2S)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589498
N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 122155992
N-[(2R)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589497
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide
CID 5110930
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812
1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide?
The IUPAC name of N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide (CID 163637155) is N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide.
What is the SMILES notation for N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide?
The canonical SMILES for N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide is CC(=O)NCCCC(/N=C1\NC2=CC(F)=CCC2(C)N1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide?
The InChIKey is IBDOEYOWRDBQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O/c1-13(30)26-10-4-7-17(14-5-3-6-15(11-14)21(23,24)25)27-19-28-18-12-16(22)8-9-20(18,2)29-19/h3,5-6,8,11-12,17H,4,7,9-10H2,1-2H3,(H,26,30)(H2,27,28,29).
What are the key properties of N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide?
N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide has a molecular weight of 424.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-fluoro-3a-methyl-3,4-dihydro-1H-benzimidazol-2-ylidene)amino]-4-[3-(trifluoromethyl)phenyl]butyl]acetamide is sourced from PubChem (CID 163637155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).