(3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

C18H21F3N4O2 — CID 140706475

IUPAC(3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILES[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)C[C@](C)(O)C(F)(F)F)n2C(C)(C)C
InChIInChI=1S/C18H21F3N4O2/c1-10-7-12-13(8-11(10)22-6)25(16(2,3)4)15(23-12)24-14(26)9-17(5,27)18(19,20)21/h7-8,27H,9H2,1-5H3,(H,23,24,26)/t17-/m0/s1
InChIKeyVTGHTJOZSRBQNC-KRWDZBQOSA-N
MW382.39 g/mol
LogP4.29
Rot. Bonds3

About (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

(3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 140706475) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
PubChem CID140706475
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name(3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILES[C-]#[N+]c1cc2c(cc1C)nc(NC(=O)C[C@](C)(O)C(F)(F)F)n2C(C)(C)C
InChIInChI=1S/C18H21F3N4O2/c1-10-7-12-13(8-11(10)22-6)25(16(2,3)4)15(23-12)24-14(26)9-17(5,27)18(19,20)21/h7-8,27H,9H2,1-5H3,(H,23,24,26)/t17-/m0/s1
InChIKeyVTGHTJOZSRBQNC-KRWDZBQOSA-N
XLogP4.29
TPSA71.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(1-tert-butyl-6-isocyanobenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide;methane
CID 158425795
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
(3S)-N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3,4,4-trimethylpentanamide
CID 130361396
N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5,5,5-trifluoro-3-hydroxy-3-methylpentanamide
CID 130361770
(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9070227
N-(1-tert-butyl-6,7-difluorobenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129064863
(3S)-N-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 8867596
4,4,4-trifluoro-N-[3-(4-fluorophenyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 130361336
N-[5-chloro-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
CID 90447811
N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 118938260
N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 139487099

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The IUPAC name of (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 140706475) is (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The canonical SMILES for (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is [C-]#[N+]c1cc2c(cc1C)nc(NC(=O)C[C@](C)(O)C(F)(F)F)n2C(C)(C)C.
What is the InChIKey of (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The InChIKey is VTGHTJOZSRBQNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-10-7-12-13(8-11(10)22-6)25(16(2,3)4)15(23-12)24-14(26)9-17(5,27)18(19,20)21/h7-8,27H,9H2,1-5H3,(H,23,24,26)/t17-/m0/s1.
What are the key properties of (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
(3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 382.39 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-tert-butyl-6-isocyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 140706475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).