N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide

C21H12F4N2O2S — CID 40822490

IUPACN-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide
SMILESN#Cc1cc(NC(=O)c2ccc(F)cc2)ccc1[S@@](=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F4N2O2S/c22-16-6-4-13(5-7-16)20(28)27-17-8-9-19(14(10-17)12-26)30(29)18-3-1-2-15(11-18)21(23,24)25/h1-11H,(H,27,28)/t30-/m0/s1
InChIKeyLFKYEUMNBVOIIG-PMERELPUSA-N
MW432.40 g/mol
LogP5.14
Rot. Bonds4

About N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide

N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide (PubChem CID 40822490) has the molecular formula C21H12F4N2O2S and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide
PubChem CID40822490
Molecular FormulaC21H12F4N2O2S
Molecular Weight432.40 g/mol
Exact Mass432.06
IUPAC NameN-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide
SMILESN#Cc1cc(NC(=O)c2ccc(F)cc2)ccc1[S@@](=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F4N2O2S/c22-16-6-4-13(5-7-16)20(28)27-17-8-9-19(14(10-17)12-26)30(29)18-3-1-2-15(11-18)21(23,24)25/h1-11H,(H,27,28)/t30-/m0/s1
InChIKeyLFKYEUMNBVOIIG-PMERELPUSA-N
XLogP5.14
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-cyano-4-[(R)-methylsulfinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 11864207
2-[(R)-(2-cyanophenyl)sulfinyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40822561
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
4-methylsulfinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 51191508
1-(4-fluorophenyl)sulfinyl-3-(trifluoromethyl)benzene
CID 14816295
3-cyano-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55699331
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
N-[3-cyano-4-[(S)-methylsulfinyl]phenyl]benzamide
CID 11875134
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide (CID 40822490) is N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide is N#Cc1cc(NC(=O)c2ccc(F)cc2)ccc1[S@@](=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide?
The InChIKey is LFKYEUMNBVOIIG-PMERELPUSA-N. The full InChI is InChI=1S/C21H12F4N2O2S/c22-16-6-4-13(5-7-16)20(28)27-17-8-9-19(14(10-17)12-26)30(29)18-3-1-2-15(11-18)21(23,24)25/h1-11H,(H,27,28)/t30-/m0/s1.
What are the key properties of N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide?
N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide has a molecular weight of 432.40 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 40822490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).