N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide

C19H13F8N3O2S — CID 25004168

IUPACN-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
SMILESC[C@](C#N)(COc1ccc(C#N)cc1C(F)(F)F)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C19H13F8N3O2S/c1-18(10-29,11-32-16-7-2-12(9-28)8-15(16)19(20,21)22)30-17(31)13-3-5-14(6-4-13)33(23,24,25,26)27/h2-8H,11H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyIIOYKSAZMUVUJM-SFHVURJKSA-N
MW499.38 g/mol
LogP6.33
Rot. Bonds6

About N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide

N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 25004168) has the molecular formula C19H13F8N3O2S and a molecular weight of 499.38 g/mol. Its IUPAC name is N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
PubChem CID25004168
Molecular FormulaC19H13F8N3O2S
Molecular Weight499.38 g/mol
Exact Mass499.06
IUPAC NameN-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
SMILESC[C@](C#N)(COc1ccc(C#N)cc1C(F)(F)F)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C19H13F8N3O2S/c1-18(10-29,11-32-16-7-2-12(9-28)8-15(16)19(20,21)22)30-17(31)13-3-5-14(6-4-13)33(23,24,25,26)27/h2-8H,11H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyIIOYKSAZMUVUJM-SFHVURJKSA-N
XLogP6.33
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 71549849
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 86304691
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118321
N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 87383419

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The IUPAC name of N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide (CID 25004168) is N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide.
What is the SMILES notation for N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The canonical SMILES for N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide is C[C@](C#N)(COc1ccc(C#N)cc1C(F)(F)F)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The InChIKey is IIOYKSAZMUVUJM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H13F8N3O2S/c1-18(10-29,11-32-16-7-2-12(9-28)8-15(16)19(20,21)22)30-17(31)13-3-5-14(6-4-13)33(23,24,25,26)27/h2-8H,11H2,1H3,(H,30,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 499.38 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 25004168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).