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

C33H29F4N5O — CID 11527169

IUPAC3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1
InChIInChI=1S/C33H29F4N5O/c34-26-18-28-27(17-25(26)33(35,36)37)39-29(40-28)32(24-8-6-22(7-9-24)23-5-3-4-21(16-23)19-38)20-31(32)10-14-42(15-11-31)30(43)41-12-1-2-13-41/h3-9,16-18H,1-2,10-15,20H2,(H,39,40)
InChIKeyRTXJBKDZSRSMLJ-UHFFFAOYSA-N
MW587.62 g/mol
LogP7.25
Rot. Bonds3

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

3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile (PubChem CID 11527169) has the molecular formula C33H29F4N5O and a molecular weight of 587.62 g/mol. Its IUPAC name is 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
PubChem CID11527169
Molecular FormulaC33H29F4N5O
Molecular Weight587.62 g/mol
Exact Mass587.23
IUPAC Name3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1
InChIInChI=1S/C33H29F4N5O/c34-26-18-28-27(17-25(26)33(35,36)37)39-29(40-28)32(24-8-6-22(7-9-24)23-5-3-4-21(16-23)19-38)20-31(32)10-14-42(15-11-31)30(43)41-12-1-2-13-41/h3-9,16-18H,1-2,10-15,20H2,(H,39,40)
InChIKeyRTXJBKDZSRSMLJ-UHFFFAOYSA-N
XLogP7.25
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(pyrrolidine-1-carbonyl)-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-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile (CID 11527169) is 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-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-(pyrrolidine-1-carbonyl)-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-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CCN(C(=O)N3CCCC3)CC4)cc2)c1.
What is the InChIKey of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
The InChIKey is RTXJBKDZSRSMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N5O/c34-26-18-28-27(17-25(26)33(35,36)37)39-29(40-28)32(24-8-6-22(7-9-24)23-5-3-4-21(16-23)19-38)20-31(32)10-14-42(15-11-31)30(43)41-12-1-2-13-41/h3-9,16-18H,1-2,10-15,20H2,(H,39,40).
What are the key properties of 3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile?
3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile has a molecular weight of 587.62 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 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-(pyrrolidine-1-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 11527169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).