3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile

C24H17F4N5O3 — CID 146465176

IUPAC3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CC(c4nnco4)C3)C2=O)c(F)c1
InChIInChI=1S/C24H17F4N5O3/c25-18-7-15(10-29)3-6-19(18)32-12-20(34)33(11-14-1-4-17(5-2-14)24(26,27)28)23(22(32)35)8-16(9-23)21-31-30-13-36-21/h1-7,13,16H,8-9,11-12H2
InChIKeyTZDDDRXAUITLEY-UHFFFAOYSA-N
MW499.42 g/mol
LogP3.79
Rot. Bonds4

About 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile

3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile (PubChem CID 146465176) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
PubChem CID146465176
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CC(c4nnco4)C3)C2=O)c(F)c1
InChIInChI=1S/C24H17F4N5O3/c25-18-7-15(10-29)3-6-19(18)32-12-20(34)33(11-14-1-4-17(5-2-14)24(26,27)28)23(22(32)35)8-16(9-23)21-31-30-13-36-21/h1-7,13,16H,8-9,11-12H2
InChIKeyTZDDDRXAUITLEY-UHFFFAOYSA-N
XLogP3.79
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile (CID 146465176) is 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile is N#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CC(c4nnco4)C3)C2=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile?
The InChIKey is TZDDDRXAUITLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3/c25-18-7-15(10-29)3-6-19(18)32-12-20(34)33(11-14-1-4-17(5-2-14)24(26,27)28)23(22(32)35)8-16(9-23)21-31-30-13-36-21/h1-7,13,16H,8-9,11-12H2.
What are the key properties of 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile?
3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile has a molecular weight of 499.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile is sourced from PubChem (CID 146465176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).