4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide

C23H19F3N4O2 — CID 134374837

IUPAC4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(C(=O)NC)cc1
InChIInChI=1S/C23H19F3N4O2/c1-14-29(18-9-6-16(13-27)19(12-18)23(24,25)26)21(32)22(10-3-11-22)30(14)17-7-4-15(5-8-17)20(31)28-2/h4-9,12H,1,3,10-11H2,2H3,(H,28,31)
InChIKeyNDPWGZNOSBYXHB-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.18
Rot. Bonds3

About 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide (PubChem CID 134374837) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
PubChem CID134374837
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(C(=O)NC)cc1
InChIInChI=1S/C23H19F3N4O2/c1-14-29(18-9-6-16(13-27)19(12-18)23(24,25)26)21(32)22(10-3-11-22)30(14)17-7-4-15(5-8-17)20(31)28-2/h4-9,12H,1,3,10-11H2,2H3,(H,28,31)
InChIKeyNDPWGZNOSBYXHB-UHFFFAOYSA-N
XLogP4.18
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-deuterio-N-methylbenzamide
CID 71604205
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583
4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 149494214
4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 139310295
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134374743
4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222589
4-[(5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222502
5-[6-methylidene-5-(4-methylphenyl)-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 126481545
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
(2R)-6-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 162611682
(E)-3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
CID 15952994

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?
The IUPAC name of 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide (CID 134374837) is 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?
The canonical SMILES for 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?
The InChIKey is NDPWGZNOSBYXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-14-29(18-9-6-16(13-27)19(12-18)23(24,25)26)21(32)22(10-3-11-22)30(14)17-7-4-15(5-8-17)20(31)28-2/h4-9,12H,1,3,10-11H2,2H3,(H,28,31).
What are the key properties of 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide?
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide has a molecular weight of 440.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide is sourced from PubChem (CID 134374837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).