4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

C21H16F4N4OS — CID 146597864

IUPAC4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CN)c(F)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4OS/c22-17-9-15(5-3-13(17)11-27)29-19(31)28(18(30)20(29)6-1-7-20)14-4-2-12(10-26)16(8-14)21(23,24)25/h2-5,8-9H,1,6-7,11,27H2
InChIKeyLZGJGARBSMPMHZ-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.24
Rot. Bonds3

About 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 146597864) has the molecular formula C21H16F4N4OS and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID146597864
Molecular FormulaC21H16F4N4OS
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CN)c(F)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C21H16F4N4OS/c22-17-9-15(5-3-13(17)11-27)29-19(31)28(18(30)20(29)6-1-7-20)14-4-2-12(10-26)16(8-14)21(23,24)25/h2-5,8-9H,1,6-7,11,27H2
InChIKeyLZGJGARBSMPMHZ-UHFFFAOYSA-N
XLogP4.24
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
4-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 15951523
5-[5-(4-cyano-3-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917675
(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
4-[1-[4-(3-cyanopropyl)phenyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 25267778
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-[(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
4-[3-[3-fluoro-4-[(pyridin-4-ylmethylamino)methyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 148952741
4-[8-oxo-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134164363
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 146708524

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 146597864) is 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CN)c(F)c3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LZGJGARBSMPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4OS/c22-17-9-15(5-3-13(17)11-27)29-19(31)28(18(30)20(29)6-1-7-20)14-4-2-12(10-26)16(8-14)21(23,24)25/h2-5,8-9H,1,6-7,11,27H2.
What are the key properties of 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 448.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146597864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).