N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide

C19H20F4N4O2 — CID 139487087

IUPACN-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
SMILESCOc1cc(C#N)cc2c1nc(NC(=O)CC1CC(F)(F)C1(F)F)n2C(C)(C)C
InChIInChI=1S/C19H20F4N4O2/c1-17(2,3)27-12-5-10(9-24)6-13(29-4)15(12)26-16(27)25-14(28)7-11-8-18(20,21)19(11,22)23/h5-6,11H,7-8H2,1-4H3,(H,25,26,28)
InChIKeyQCNPNWVHNIBDQZ-UHFFFAOYSA-N
MW412.39 g/mol
LogP4.29
Rot. Bonds4

About N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide

N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide (PubChem CID 139487087) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
PubChem CID139487087
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC NameN-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
SMILESCOc1cc(C#N)cc2c1nc(NC(=O)CC1CC(F)(F)C1(F)F)n2C(C)(C)C
InChIInChI=1S/C19H20F4N4O2/c1-17(2,3)27-12-5-10(9-24)6-13(29-4)15(12)26-16(27)25-14(28)7-11-8-18(20,21)19(11,22)23/h5-6,11H,7-8H2,1-4H3,(H,25,26,28)
InChIKeyQCNPNWVHNIBDQZ-UHFFFAOYSA-N
XLogP4.29
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?
The IUPAC name of N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide (CID 139487087) is N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide.
What is the SMILES notation for N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?
The canonical SMILES for N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide is COc1cc(C#N)cc2c1nc(NC(=O)CC1CC(F)(F)C1(F)F)n2C(C)(C)C.
What is the InChIKey of N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?
The InChIKey is QCNPNWVHNIBDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c1-17(2,3)27-12-5-10(9-24)6-13(29-4)15(12)26-16(27)25-14(28)7-11-8-18(20,21)19(11,22)23/h5-6,11H,7-8H2,1-4H3,(H,25,26,28).
What are the key properties of N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?
N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide has a molecular weight of 412.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide is sourced from PubChem (CID 139487087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).