4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile

C27H29F3N4O3 — CID 177304373

IUPAC4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
SMILESC[C@H]1C[C@@](O)(c2ccc(C#N)cc2)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
InChIInChI=1S/C27H29F3N4O3/c1-16-9-26(36,18-5-3-17(13-31)4-6-18)10-19(33-16)14-37-21-7-22(27(28,29)30)24-23(8-21)32-15-34(24)20-11-25(2,35)12-20/h3-8,15-16,19-20,33,35-36H,9-12,14H2,1-2H3/t16-,19-,20?,25?,26-/m0/s1
InChIKeyMLONLJFFZUCTKD-RYBLCBOXSA-N
MW514.55 g/mol
LogP4.42
Rot. Bonds5

About 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile

4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile (PubChem CID 177304373) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
PubChem CID177304373
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
SMILESC[C@H]1C[C@@](O)(c2ccc(C#N)cc2)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
InChIInChI=1S/C27H29F3N4O3/c1-16-9-26(36,18-5-3-17(13-31)4-6-18)10-19(33-16)14-37-21-7-22(27(28,29)30)24-23(8-21)32-15-34(24)20-11-25(2,35)12-20/h3-8,15-16,19-20,33,35-36H,9-12,14H2,1-2H3/t16-,19-,20?,25?,26-/m0/s1
InChIKeyMLONLJFFZUCTKD-RYBLCBOXSA-N
XLogP4.42
TPSA103.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile (CID 177304373) is 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile is C[C@H]1C[C@@](O)(c2ccc(C#N)cc2)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1.
What is the InChIKey of 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile?
The InChIKey is MLONLJFFZUCTKD-RYBLCBOXSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16-9-26(36,18-5-3-17(13-31)4-6-18)10-19(33-16)14-37-21-7-22(27(28,29)30)24-23(8-21)32-15-34(24)20-11-25(2,35)12-20/h3-8,15-16,19-20,33,35-36H,9-12,14H2,1-2H3/t16-,19-,20?,25?,26-/m0/s1.
What are the key properties of 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile?
4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile has a molecular weight of 514.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 177304373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).