5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C26H25F3N4O3 — CID 130318983

IUPAC5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCN1CCC(Oc2ccc(N3C(=O)C(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1
InChIInChI=1S/C26H25F3N4O3/c1-32-11-7-19(8-12-32)36-18-5-3-17(4-6-18)33-24(35)22(23(34)25(33)9-2-10-25)16-13-20(26(27,28)29)21(14-30)31-15-16/h3-6,13,15,19,22H,2,7-12H2,1H3
InChIKeyWTLXZTYZDLMLCN-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.07
Rot. Bonds4

About 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130318983) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID130318983
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCN1CCC(Oc2ccc(N3C(=O)C(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1
InChIInChI=1S/C26H25F3N4O3/c1-32-11-7-19(8-12-32)36-18-5-3-17(4-6-18)33-24(35)22(23(34)25(33)9-2-10-25)16-13-20(26(27,28)29)21(14-30)31-15-16/h3-6,13,15,19,22H,2,7-12H2,1H3
InChIKeyWTLXZTYZDLMLCN-UHFFFAOYSA-N
XLogP4.07
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130318983) is 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN1CCC(Oc2ccc(N3C(=O)C(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1.
What is the InChIKey of 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is WTLXZTYZDLMLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-32-11-7-19(8-12-32)36-18-5-3-17(4-6-18)33-24(35)22(23(34)25(33)9-2-10-25)16-13-20(26(27,28)29)21(14-30)31-15-16/h3-6,13,15,19,22H,2,7-12H2,1H3.
What are the key properties of 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 498.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6,8-dioxo-5-azaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130318983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).