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

C30H24F4N4O2 — CID 11628136

IUPAC2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid
SMILESN#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(CC(=O)O)CC4)cc2)c1
InChIInChI=1S/C30H24F4N4O2/c31-23-14-25-24(13-22(23)30(32,33)34)36-27(37-25)29(17-28(29)8-10-38(11-9-28)16-26(39)40)21-6-4-19(5-7-21)20-3-1-2-18(12-20)15-35/h1-7,12-14H,8-11,16-17H2,(H,36,37)(H,39,40)
InChIKeyXPPOJACWEWZEPW-UHFFFAOYSA-N
MW548.54 g/mol
LogP6.12
Rot. Bonds5

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

2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid (PubChem CID 11628136) has the molecular formula C30H24F4N4O2 and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid
PubChem CID11628136
Molecular FormulaC30H24F4N4O2
Molecular Weight548.54 g/mol
Exact Mass548.18
IUPAC Name2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid
SMILESN#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(CC(=O)O)CC4)cc2)c1
InChIInChI=1S/C30H24F4N4O2/c31-23-14-25-24(13-22(23)30(32,33)34)36-27(37-25)29(17-28(29)8-10-38(11-9-28)16-26(39)40)21-6-4-19(5-7-21)20-3-1-2-18(12-20)15-35/h1-7,12-14H,8-11,16-17H2,(H,36,37)(H,39,40)
InChIKeyXPPOJACWEWZEPW-UHFFFAOYSA-N
XLogP6.12
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid?
The IUPAC name of 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid (CID 11628136) is 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid is N#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(CC(=O)O)CC4)cc2)c1.
What is the InChIKey of 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid?
The InChIKey is XPPOJACWEWZEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O2/c31-23-14-25-24(13-22(23)30(32,33)34)36-27(37-25)29(17-28(29)8-10-38(11-9-28)16-26(39)40)21-6-4-19(5-7-21)20-3-1-2-18(12-20)15-35/h1-7,12-14H,8-11,16-17H2,(H,36,37)(H,39,40).
What are the key properties of 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid?
2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid has a molecular weight of 548.54 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]acetic acid is sourced from PubChem (CID 11628136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).