N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide

C25H18ClFN4O — CID 154593241

IUPACN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide
SMILES[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(F)C3)cc2)c1
InChIInChI=1S/C25H18ClFN4O/c1-28-20-4-2-3-15(11-20)23(32)29-19-8-5-16(6-9-19)25(13-18(27)14-25)24-30-21-10-7-17(26)12-22(21)31-24/h2-12,18H,13-14H2,(H,29,32)(H,30,31)
InChIKeySWLJNTWQNGAFGE-UHFFFAOYSA-N
MW444.90 g/mol
LogP6.44
Rot. Bonds4

About N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide

N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide (PubChem CID 154593241) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide.

Molecular Properties

Compound NameN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide
PubChem CID154593241
Molecular FormulaC25H18ClFN4O
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC NameN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide
SMILES[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(F)C3)cc2)c1
InChIInChI=1S/C25H18ClFN4O/c1-28-20-4-2-3-15(11-20)23(32)29-19-8-5-16(6-9-19)25(13-18(27)14-25)24-30-21-10-7-17(26)12-22(21)31-24/h2-12,18H,13-14H2,(H,29,32)(H,30,31)
InChIKeySWLJNTWQNGAFGE-UHFFFAOYSA-N
XLogP6.44
TPSA62.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide?
The IUPAC name of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide (CID 154593241) is N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide.
What is the SMILES notation for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide?
The canonical SMILES for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide is [C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(F)C3)cc2)c1.
What is the InChIKey of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide?
The InChIKey is SWLJNTWQNGAFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c1-28-20-4-2-3-15(11-20)23(32)29-19-8-5-16(6-9-19)25(13-18(27)14-25)24-30-21-10-7-17(26)12-22(21)31-24/h2-12,18H,13-14H2,(H,29,32)(H,30,31).
What are the key properties of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide?
N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide has a molecular weight of 444.90 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-isocyanobenzamide is sourced from PubChem (CID 154593241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).