5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C26H25F3N4O2 — CID 130319003

IUPAC5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC=C1N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1C1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C26H25F3N4O2/c1-17-32(19-14-22(26(27,28)29)23(15-30)31-16-19)24(34)25(12-5-13-25)33(17)18-8-10-21(11-9-18)35-20-6-3-2-4-7-20/h2-4,6-7,14,16,18,21H,1,5,8-13H2
InChIKeyGFEINUCNRNUIEI-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.40
Rot. Bonds4

About 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130319003) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID130319003
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC=C1N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1C1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C26H25F3N4O2/c1-17-32(19-14-22(26(27,28)29)23(15-30)31-16-19)24(34)25(12-5-13-25)33(17)18-8-10-21(11-9-18)35-20-6-3-2-4-7-20/h2-4,6-7,14,16,18,21H,1,5,8-13H2
InChIKeyGFEINUCNRNUIEI-UHFFFAOYSA-N
XLogP5.40
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130319003) is 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is C=C1N(c2cnc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1C1CCC(Oc2ccccc2)CC1.
What is the InChIKey of 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is GFEINUCNRNUIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-17-32(19-14-22(26(27,28)29)23(15-30)31-16-19)24(34)25(12-5-13-25)33(17)18-8-10-21(11-9-18)35-20-6-3-2-4-7-20/h2-4,6-7,14,16,18,21H,1,5,8-13H2.
What are the key properties of 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 482.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methylidene-8-oxo-5-(4-phenoxycyclohexyl)-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130319003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).