2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile

C26H27Cl3N2O — CID 143704050

IUPAC2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile
SMILESCC(C)C(=O)N1CC[C@@]2(C1)C[C@@]2(CCc1ccc(C#N)c(Cl)c1)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C26H27Cl3N2O/c1-17(2)24(32)31-10-9-26(16-31)15-25(26,13-20-12-21(27)5-6-22(20)28)8-7-18-3-4-19(14-30)23(29)11-18/h3-6,11-12,17H,7-10,13,15-16H2,1-2H3/t25-,26+/m1/s1
InChIKeyUNKYWJZWLVYIJH-FTJBHMTQSA-N
MW489.87 g/mol
LogP6.96
Rot. Bonds6

About 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile

2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile (PubChem CID 143704050) has the molecular formula C26H27Cl3N2O and a molecular weight of 489.87 g/mol. Its IUPAC name is 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile
PubChem CID143704050
Molecular FormulaC26H27Cl3N2O
Molecular Weight489.87 g/mol
Exact Mass488.12
IUPAC Name2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile
SMILESCC(C)C(=O)N1CC[C@@]2(C1)C[C@@]2(CCc1ccc(C#N)c(Cl)c1)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C26H27Cl3N2O/c1-17(2)24(32)31-10-9-26(16-31)15-25(26,13-20-12-21(27)5-6-22(20)28)8-7-18-3-4-19(14-30)23(29)11-18/h3-6,11-12,17H,7-10,13,15-16H2,1-2H3/t25-,26+/m1/s1
InChIKeyUNKYWJZWLVYIJH-FTJBHMTQSA-N
XLogP6.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.87
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile (CID 143704050) is 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile is CC(C)C(=O)N1CC[C@@]2(C1)C[C@@]2(CCc1ccc(C#N)c(Cl)c1)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile?
The InChIKey is UNKYWJZWLVYIJH-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H27Cl3N2O/c1-17(2)24(32)31-10-9-26(16-31)15-25(26,13-20-12-21(27)5-6-22(20)28)8-7-18-3-4-19(14-30)23(29)11-18/h3-6,11-12,17H,7-10,13,15-16H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile?
2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile has a molecular weight of 489.87 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 143704050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).