(3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane

C18H23F3N4O2 — CID 158425795

IUPAC(3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane
SMILESC.[C-]#[N+]c1ccc2nc(NC(=O)C[C@@](C)(O)C(F)(F)F)n(C(C)(C)C)c2c1
InChIInChI=1S/C17H19F3N4O2.CH4/c1-15(2,3)24-12-8-10(21-5)6-7-11(12)22-14(24)23-13(25)9-16(4,26)17(18,19)20;/h6-8,26H,9H2,1-4H3,(H,22,23,25);1H4/t16-;/m1./s1
InChIKeyHBALYDQPSYPDLP-PKLMIRHRSA-N
MW384.40 g/mol
LogP4.62
Rot. Bonds3

About (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane

(3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane (PubChem CID 158425795) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane.

Molecular Properties

Compound Name(3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane
PubChem CID158425795
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name(3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane
SMILESC.[C-]#[N+]c1ccc2nc(NC(=O)C[C@@](C)(O)C(F)(F)F)n(C(C)(C)C)c2c1
InChIInChI=1S/C17H19F3N4O2.CH4/c1-15(2,3)24-12-8-10(21-5)6-7-11(12)22-14(24)23-13(25)9-16(4,26)17(18,19)20;/h6-8,26H,9H2,1-4H3,(H,22,23,25);1H4/t16-;/m1./s1
InChIKeyHBALYDQPSYPDLP-PKLMIRHRSA-N
XLogP4.62
TPSA71.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane 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-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 140706475
3-cyclobutyl-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxybutanamide
CID 140706446
(3S)-N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3,4,4-trimethylpentanamide
CID 130361396
N-(1-tert-butyl-5,6-difluorobenzimidazol-2-yl)-5,5,5-trifluoro-3-hydroxy-3-methylpentanamide
CID 129076007
bis(N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);bis(N-(1-cyclobutyl-7-fluoro-5-methylbenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide);N-(1-cyclobutyl-6-isocyano-5-methylbenzimidazol-2-yl)-3,3-dimethylbutanamide;4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 160678768
N-(1-tert-butyl-6,7-difluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129064863
4,4,4-trifluoro-N-[3-(4-fluorophenyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 130361336
N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 118938438
N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5,5,5-trifluoro-3-hydroxy-3-methylpentanamide
CID 130361770
N-(1-tert-butyl-6-cyano-7-fluorobenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 139487142
tert-butyl N-[4-[(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)amino]-4-oxobutan-2-yl]carbamate
CID 159153039
4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide
CID 139304080

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane?
The IUPAC name of (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane (CID 158425795) is (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane.
What is the SMILES notation for (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane?
The canonical SMILES for (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane is C.[C-]#[N+]c1ccc2nc(NC(=O)C[C@@](C)(O)C(F)(F)F)n(C(C)(C)C)c2c1.
What is the InChIKey of (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane?
The InChIKey is HBALYDQPSYPDLP-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H19F3N4O2.CH4/c1-15(2,3)24-12-8-10(21-5)6-7-11(12)22-14(24)23-13(25)9-16(4,26)17(18,19)20;/h6-8,26H,9H2,1-4H3,(H,22,23,25);1H4/t16-;/m1./s1.
What are the key properties of (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane?
(3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane has a molecular weight of 384.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane is sourced from PubChem (CID 158425795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).