3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile

C28H22F4N4 — CID 11191034

IUPAC3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1
InChIInChI=1S/C28H22F4N4/c29-22-14-24-23(13-21(22)28(30,31)32)35-25(36-24)27(16-26(27)8-10-34-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-33/h1-7,12-14,34H,8-11,16H2,(H,35,36)
InChIKeyFDLKOSUENWKSCR-UHFFFAOYSA-N
MW490.50 g/mol
LogP6.32
Rot. Bonds3

About 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile

3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile (PubChem CID 11191034) has the molecular formula C28H22F4N4 and a molecular weight of 490.50 g/mol. Its IUPAC name is 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
PubChem CID11191034
Molecular FormulaC28H22F4N4
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC Name3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1
InChIInChI=1S/C28H22F4N4/c29-22-14-24-23(13-21(22)28(30,31)32)35-25(36-24)27(16-26(27)8-10-34-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-33/h1-7,12-14,34H,8-11,16H2,(H,35,36)
InChIKeyFDLKOSUENWKSCR-UHFFFAOYSA-N
XLogP6.32
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4'-Amidinobiphenyl-4-YL)-1H-benzimidazole-5-amidine
CID 5327049
6-(4-{[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylnicotinonitrile
CID 11431759
2-{3'-[Amino(imino)methyl]biphenyl-4-YL}-1H-benzimidazole-5-carboximidamide
CID 11523228
A-381393
CID 11301655
2-[(4-Tert-Butylphenyl)amino]-1h-Benzimidazole-6-Carbonitrile
CID 70686838
2-{4'-[amino(Imino)methyl]biphenyl-3-Yl}-1h-Benzimidazole-6-Carboximidamide
CID 11221963
6-(4-{[4-(6-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylpyridine-3-carbonitrile
CID 11225451
2-phenyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
CID 10762475
2-[4-(1H-Benzoimidazol-2-ylmethyl)-piperazin-1-yl]-benzonitrile
CID 9858141
4''-[[(6-chloro-5-fluoro-1H-benzoimidazol-2-ylmethyl)-amino]-(1-cyclopropylmethyl-piperidin-4-yl)-methyl]-biphenyl-3-carbonitrile
CID 11156790
3-((1R,4R,6R)-4-((5,6-difluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11272081
5,6-difluoro-N-((1R,3R,6R)-6-(3-((4-methylpiperazin-1-yl)methyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-N-(3-(4-methylpiperazin-1-yl)propyl)-1H-benzo[d]imidazol-2-amine
CID 11296279

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile (CID 11191034) is 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCNCC4)cc2)c1.
What is the InChIKey of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
The InChIKey is FDLKOSUENWKSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4/c29-22-14-24-23(13-21(22)28(30,31)32)35-25(36-24)27(16-26(27)8-10-34-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-33/h1-7,12-14,34H,8-11,16H2,(H,35,36).
What are the key properties of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile has a molecular weight of 490.50 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 11191034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).