N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide

C19H21F3N4O2 — CID 153432486

IUPACN-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILES[C-]#[N+]c1cc(OC)c2nc(NC(=O)CC3(C(F)(F)F)CC3)n(C(C)(C)C)c2c1
InChIInChI=1S/C19H21F3N4O2/c1-17(2,3)26-12-8-11(23-4)9-13(28-5)15(12)25-16(26)24-14(27)10-18(6-7-18)19(20,21)22/h8-9H,6-7,10H2,1-3,5H3,(H,24,25,27)
InChIKeyQRMILBPPYOVCEA-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.02
Rot. Bonds4

About N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide

N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide (PubChem CID 153432486) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide
PubChem CID153432486
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide
SMILES[C-]#[N+]c1cc(OC)c2nc(NC(=O)CC3(C(F)(F)F)CC3)n(C(C)(C)C)c2c1
InChIInChI=1S/C19H21F3N4O2/c1-17(2,3)26-12-8-11(23-4)9-13(28-5)15(12)25-16(26)24-14(27)10-18(6-7-18)19(20,21)22/h8-9H,6-7,10H2,1-3,5H3,(H,24,25,27)
InChIKeyQRMILBPPYOVCEA-UHFFFAOYSA-N
XLogP5.02
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-cyclopropyl-2-((1-morpholino-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126673750
(S)-2-cyclopropyl-2-((1-(piperidin-1-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)acetamide
CID 126700778
(S)-2-((1-(1,4-oxazepan-4-yl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-yl)amino)-2-cyclopropylacetamide
CID 126700784
(2S)-2-cyclopropyl-N-(4-methoxy-1-methylbenzimidazol-2-yl)-2-pyrrolidin-1-ylacetamide
CID 164632663
tert-butyl 2-(difluoromethyl)-4-methoxy-1H-benzimidazol-6-yl-carbamate
CID 66698048
[2-(difluoromethyl)-7-methoxy-3H-benzimidazol-5-yl]carbamic acid
CID 66698061
N-[1-tert-butyl-6-(difluoromethoxy)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide
CID 139487068
N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
CID 139487087
N-[6-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
CID 139487092
N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487122
N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 139487133
N-[1-tert-butyl-6-(difluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487139

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The IUPAC name of N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide (CID 153432486) is N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The canonical SMILES for N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide is [C-]#[N+]c1cc(OC)c2nc(NC(=O)CC3(C(F)(F)F)CC3)n(C(C)(C)C)c2c1.
What is the InChIKey of N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
The InChIKey is QRMILBPPYOVCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-17(2,3)26-12-8-11(23-4)9-13(28-5)15(12)25-16(26)24-14(27)10-18(6-7-18)19(20,21)22/h8-9H,6-7,10H2,1-3,5H3,(H,24,25,27).
What are the key properties of N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide?
N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide has a molecular weight of 394.40 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide is sourced from PubChem (CID 153432486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).