2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide

C31H27F4N5O — CID 11664086

IUPAC2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(C)C(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C31H27F4N5O/c1-39(2)28(41)40-12-10-29(11-13-40)18-30(29,22-8-6-20(7-9-22)21-5-3-4-19(14-21)17-36)27-37-25-15-23(31(33,34)35)24(32)16-26(25)38-27/h3-9,14-16H,10-13,18H2,1-2H3,(H,37,38)
InChIKeyRDLMPEHXGRIGLG-UHFFFAOYSA-N
MW561.58 g/mol
LogP6.71
Rot. Bonds3

About 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide

2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 11664086) has the molecular formula C31H27F4N5O and a molecular weight of 561.58 g/mol. Its IUPAC name is 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound Name2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID11664086
Molecular FormulaC31H27F4N5O
Molecular Weight561.58 g/mol
Exact Mass561.22
IUPAC Name2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(C)C(=O)N1CCC2(CC1)CC2(c1ccc(-c2cccc(C#N)c2)cc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C31H27F4N5O/c1-39(2)28(41)40-12-10-29(11-13-40)18-30(29,22-8-6-20(7-9-22)21-5-3-4-19(14-21)17-36)27-37-25-15-23(31(33,34)35)24(32)16-26(25)38-27/h3-9,14-16H,10-13,18H2,1-2H3,(H,37,38)
InChIKeyRDLMPEHXGRIGLG-UHFFFAOYSA-N
XLogP6.71
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide (CID 11664086) is 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide is CN(C)C(=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 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is RDLMPEHXGRIGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O/c1-39(2)28(41)40-12-10-29(11-13-40)18-30(29,22-8-6-20(7-9-22)21-5-3-4-19(14-21)17-36)27-37-25-15-23(31(33,34)35)24(32)16-26(25)38-27/h3-9,14-16H,10-13,18H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide?
2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-N,N-dimethyl-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 11664086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).