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

C31H28F4N4O2S — CID 11635715

IUPAC3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
SMILESCC(C)S(=O)(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C31H28F4N4O2S/c1-19(2)42(40,41)39-12-10-29(11-13-39)18-30(29,23-8-6-21(7-9-23)22-5-3-4-20(14-22)17-36)28-37-26-15-24(31(33,34)35)25(32)16-27(26)38-28/h3-9,14-16,19H,10-13,18H2,1-2H3,(H,37,38)
InChIKeyHKIMHHCVNCTDQD-UHFFFAOYSA-N
MW596.65 g/mol
LogP6.77
Rot. Bonds5

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

3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile (PubChem CID 11635715) has the molecular formula C31H28F4N4O2S and a molecular weight of 596.65 g/mol. Its IUPAC name is 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
PubChem CID11635715
Molecular FormulaC31H28F4N4O2S
Molecular Weight596.65 g/mol
Exact Mass596.19
IUPAC Name3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
SMILESCC(C)S(=O)(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C31H28F4N4O2S/c1-19(2)42(40,41)39-12-10-29(11-13-39)18-30(29,23-8-6-21(7-9-23)22-5-3-4-20(14-22)17-36)28-37-26-15-24(31(33,34)35)25(32)16-27(26)38-28/h3-9,14-16,19H,10-13,18H2,1-2H3,(H,37,38)
InChIKeyHKIMHHCVNCTDQD-UHFFFAOYSA-N
XLogP6.77
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile (CID 11635715) is 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile is CC(C)S(=O)(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
The InChIKey is HKIMHHCVNCTDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O2S/c1-19(2)42(40,41)39-12-10-29(11-13-39)18-30(29,23-8-6-21(7-9-23)22-5-3-4-20(14-22)17-36)28-37-26-15-24(31(33,34)35)25(32)16-27(26)38-28/h3-9,14-16,19H,10-13,18H2,1-2H3,(H,37,38).
What are the key properties of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile has a molecular weight of 596.65 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-propan-2-ylsulfonyl-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 11635715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).