4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide

C23H20F4N4O2S — CID 143332685

IUPAC4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N(C=S)C2(C(=O)N(C)c3ccc(C#N)c(C(F)(F)F)c3)CCC2)cc1F
InChIInChI=1S/C23H20F4N4O2S/c1-29-20(32)17-7-6-16(11-19(17)24)31(13-34)22(8-3-9-22)21(33)30(2)15-5-4-14(12-28)18(10-15)23(25,26)27/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,29,32)
InChIKeyQPLGXNVJWLLGSH-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.43
Rot. Bonds6

About 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide

4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide (PubChem CID 143332685) has the molecular formula C23H20F4N4O2S and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
PubChem CID143332685
Molecular FormulaC23H20F4N4O2S
Molecular Weight492.50 g/mol
Exact Mass492.12
IUPAC Name4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N(C=S)C2(C(=O)N(C)c3ccc(C#N)c(C(F)(F)F)c3)CCC2)cc1F
InChIInChI=1S/C23H20F4N4O2S/c1-29-20(32)17-7-6-16(11-19(17)24)31(13-34)22(8-3-9-22)21(33)30(2)15-5-4-14(12-28)18(10-15)23(25,26)27/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,29,32)
InChIKeyQPLGXNVJWLLGSH-UHFFFAOYSA-N
XLogP4.43
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.43
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

N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6-[3-fluoro-N-methanethioyl-4-(methylcarbamoyl)anilino]-N-methylbicyclo[3.2.0]hept-2-ene-6-carboxamide
CID 138614463
1-(3-cyano-N-methanethioylanilino)-N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-N-methylcyclobutane-1-carboxamide
CID 134373102
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide
CID 126514291
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-[(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-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 74222948
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 141070134
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide
CID 123591541
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 123474590
butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate
CID 174317621
4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 162612734

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide (CID 143332685) is 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N(C=S)C2(C(=O)N(C)c3ccc(C#N)c(C(F)(F)F)c3)CCC2)cc1F.
What is the InChIKey of 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide?
The InChIKey is QPLGXNVJWLLGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2S/c1-29-20(32)17-7-6-16(11-19(17)24)31(13-34)22(8-3-9-22)21(33)30(2)15-5-4-14(12-28)18(10-15)23(25,26)27/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,29,32).
What are the key properties of 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide?
4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide has a molecular weight of 492.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 143332685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).