3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile

C33H33FN4O3 — CID 175721802

IUPAC3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
SMILESCc1cccc2c1nc(CN1CCC(c3cccc4c3OC(C)(c3ccc(C#N)cc3F)O4)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C33H33FN4O3/c1-21-5-3-7-28-31(21)36-30(38(28)19-24-13-16-39-24)20-37-14-11-23(12-15-37)25-6-4-8-29-32(25)41-33(2,40-29)26-10-9-22(18-35)17-27(26)34/h3-10,17,23-24H,11-16,19-20H2,1-2H3/t24-,33?/m0/s1
InChIKeyYPFKOWUIAHELRP-PPVAYSNCSA-N
MW552.65 g/mol
LogP6.17
Rot. Bonds6

About 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile

3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile (PubChem CID 175721802) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
PubChem CID175721802
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Name3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
SMILESCc1cccc2c1nc(CN1CCC(c3cccc4c3OC(C)(c3ccc(C#N)cc3F)O4)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C33H33FN4O3/c1-21-5-3-7-28-31(21)36-30(38(28)19-24-13-16-39-24)20-37-14-11-23(12-15-37)25-6-4-8-29-32(25)41-33(2,40-29)26-10-9-22(18-35)17-27(26)34/h3-10,17,23-24H,11-16,19-20H2,1-2H3/t24-,33?/m0/s1
InChIKeyYPFKOWUIAHELRP-PPVAYSNCSA-N
XLogP6.17
TPSA72.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile with MolForge

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Related Compounds

2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137630
4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 167011328
3-fluoro-4-[2-methyl-4-[1-[[6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167010213
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-(3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 170133322
3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 169090796
3-fluoro-4-[2-methyl-4-[1-[[7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167011323
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazine-3-carbonitrile
CID 170428383
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-methoxy-6-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587760
6-bromo-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine
CID 167011425
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 169090666
5-[6-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile
CID 169090736
1-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propane-1,3-diol
CID 174191382

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile (CID 175721802) is 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile is Cc1cccc2c1nc(CN1CCC(c3cccc4c3OC(C)(c3ccc(C#N)cc3F)O4)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile?
The InChIKey is YPFKOWUIAHELRP-PPVAYSNCSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-21-5-3-7-28-31(21)36-30(38(28)19-24-13-16-39-24)20-37-14-11-23(12-15-37)25-6-4-8-29-32(25)41-33(2,40-29)26-10-9-22(18-35)17-27(26)34/h3-10,17,23-24H,11-16,19-20H2,1-2H3/t24-,33?/m0/s1.
What are the key properties of 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile?
3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile has a molecular weight of 552.65 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile is sourced from PubChem (CID 175721802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).