3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide

C26H19F3N4O — CID 137464175

IUPAC3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(C(F)(F)F)cc5[nH]4)CCC3)cc2)c1
InChIInChI=1S/C26H19F3N4O/c27-26(28,29)19-7-10-21-22(14-19)33-24(32-21)25(11-2-12-25)18-5-8-20(9-6-18)31-23(34)17-4-1-3-16(13-17)15-30/h1,3-10,13-14H,2,11-12H2,(H,31,34)(H,32,33)
InChIKeyPNCITBATKDANQP-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.18
Rot. Bonds4

About 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide

3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide (PubChem CID 137464175) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide
PubChem CID137464175
Molecular FormulaC26H19F3N4O
Molecular Weight460.46 g/mol
Exact Mass460.15
IUPAC Name3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(C(F)(F)F)cc5[nH]4)CCC3)cc2)c1
InChIInChI=1S/C26H19F3N4O/c27-26(28,29)19-7-10-21-22(14-19)33-24(32-21)25(11-2-12-25)18-5-8-20(9-6-18)31-23(34)17-4-1-3-16(13-17)15-30/h1,3-10,13-14H,2,11-12H2,(H,31,34)(H,32,33)
InChIKeyPNCITBATKDANQP-UHFFFAOYSA-N
XLogP6.18
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide?
The IUPAC name of 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide (CID 137464175) is 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide is N#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(C(F)(F)F)cc5[nH]4)CCC3)cc2)c1.
What is the InChIKey of 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide?
The InChIKey is PNCITBATKDANQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c27-26(28,29)19-7-10-21-22(14-19)33-24(32-21)25(11-2-12-25)18-5-8-20(9-6-18)31-23(34)17-4-1-3-16(13-17)15-30/h1,3-10,13-14H,2,11-12H2,(H,31,34)(H,32,33).
What are the key properties of 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide?
3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide has a molecular weight of 460.46 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide is sourced from PubChem (CID 137464175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).