4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide

C19H23FN4O — CID 158483830

IUPAC4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide
SMILES[2H]C([2H])([2H])C(C)(CC(=O)Nc1nc2c(F)cc([N+]#[C-])cc2n1C1(C)CCC1)C([2H])([2H])[2H]
InChIInChI=1S/C19H23FN4O/c1-18(2,3)11-15(25)22-17-23-16-13(20)9-12(21-5)10-14(16)24(17)19(4)7-6-8-19/h9-10H,6-8,11H2,1-4H3,(H,22,23,25)/i1D3,2D3
InChIKeyHHVPDHIWHFRPSO-WFGJKAKNSA-N
MW348.45 g/mol
LogP5.00
Rot. Bonds3

About 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide

4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide (PubChem CID 158483830) has the molecular formula C19H23FN4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide.

Molecular Properties

Compound Name4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide
PubChem CID158483830
Molecular FormulaC19H23FN4O
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide
SMILES[2H]C([2H])([2H])C(C)(CC(=O)Nc1nc2c(F)cc([N+]#[C-])cc2n1C1(C)CCC1)C([2H])([2H])[2H]
InChIInChI=1S/C19H23FN4O/c1-18(2,3)11-15(25)22-17-23-16-13(20)9-12(21-5)10-14(16)24(17)19(4)7-6-8-19/h9-10H,6-8,11H2,1-4H3,(H,22,23,25)/i1D3,2D3
InChIKeyHHVPDHIWHFRPSO-WFGJKAKNSA-N
XLogP5.00
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide?
The IUPAC name of 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide (CID 158483830) is 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide.
What is the SMILES notation for 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide?
The canonical SMILES for 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide is [2H]C([2H])([2H])C(C)(CC(=O)Nc1nc2c(F)cc([N+]#[C-])cc2n1C1(C)CCC1)C([2H])([2H])[2H].
What is the InChIKey of 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide?
The InChIKey is HHVPDHIWHFRPSO-WFGJKAKNSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-18(2,3)11-15(25)22-17-23-16-13(20)9-12(21-5)10-14(16)24(17)19(4)7-6-8-19/h9-10H,6-8,11H2,1-4H3,(H,22,23,25)/i1D3,2D3.
What are the key properties of 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide?
4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide has a molecular weight of 348.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trideuterio-N-[4-fluoro-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-methyl-3-(trideuteriomethyl)butanamide is sourced from PubChem (CID 158483830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).