(5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C21H24F2N2O2 — CID 170113355

IUPAC(5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@]2(C=C(C#N)[C@H]1O)CCN(C(=O)C(F)(F)Cc1ccccc1)C2
InChIInChI=1S/C21H24F2N2O2/c1-19(2)13-20(11-16(12-24)17(19)26)8-9-25(14-20)18(27)21(22,23)10-15-6-4-3-5-7-15/h3-7,11,17,26H,8-10,13-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyPBTHYZLCUZGRNT-YLJYHZDGSA-N
MW374.43 g/mol
LogP3.32
Rot. Bonds3

About (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 170113355) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID170113355
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Name(5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@]2(C=C(C#N)[C@H]1O)CCN(C(=O)C(F)(F)Cc1ccccc1)C2
InChIInChI=1S/C21H24F2N2O2/c1-19(2)13-20(11-16(12-24)17(19)26)8-9-25(14-20)18(27)21(22,23)10-15-6-4-3-5-7-15/h3-7,11,17,26H,8-10,13-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyPBTHYZLCUZGRNT-YLJYHZDGSA-N
XLogP3.32
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 170113355) is (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@]2(C=C(C#N)[C@H]1O)CCN(C(=O)C(F)(F)Cc1ccccc1)C2.
What is the InChIKey of (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is PBTHYZLCUZGRNT-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-19(2)13-20(11-16(12-24)17(19)26)8-9-25(14-20)18(27)21(22,23)10-15-6-4-3-5-7-15/h3-7,11,17,26H,8-10,13-14H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 374.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-2-(2,2-difluoro-3-phenylpropanoyl)-8-hydroxy-9,9-dimethyl-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 170113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).