N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide

C22H20F5N3O3S — CID 162551064

IUPACN-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCCC(F)(F)C1=C(OCC(C)(C#N)NC(=O)c2ccc(S(=O)C(F)(F)F)cc2)CCC(C#N)=C1
InChIInChI=1S/C22H20F5N3O3S/c1-3-21(23,24)17-10-14(11-28)4-9-18(17)33-13-20(2,12-29)30-19(31)15-5-7-16(8-6-15)34(32)22(25,26)27/h5-8,10H,3-4,9,13H2,1-2H3,(H,30,31)
InChIKeyHGRAYPSGXBKSPS-UHFFFAOYSA-N
MW501.48 g/mol
LogP4.89
Rot. Bonds8

About N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide

N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (PubChem CID 162551064) has the molecular formula C22H20F5N3O3S and a molecular weight of 501.48 g/mol. Its IUPAC name is N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
PubChem CID162551064
Molecular FormulaC22H20F5N3O3S
Molecular Weight501.48 g/mol
Exact Mass501.11
IUPAC NameN-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
SMILESCCC(F)(F)C1=C(OCC(C)(C#N)NC(=O)c2ccc(S(=O)C(F)(F)F)cc2)CCC(C#N)=C1
InChIInChI=1S/C22H20F5N3O3S/c1-3-21(23,24)17-10-14(11-28)4-9-18(17)33-13-20(2,12-29)30-19(31)15-5-7-16(8-6-15)34(32)22(25,26)27/h5-8,10H,3-4,9,13H2,1-2H3,(H,30,31)
InChIKeyHGRAYPSGXBKSPS-UHFFFAOYSA-N
XLogP4.89
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide with MolForge

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Related Compounds

[2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate
CID 129169234
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
N-[(2R)-2-cyano-1-(3,4-difluorophenoxy)propan-2-yl]-4-(difluoromethoxy)benzamide
CID 96537865
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 89428365
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The IUPAC name of N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide (CID 162551064) is N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The canonical SMILES for N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is CCC(F)(F)C1=C(OCC(C)(C#N)NC(=O)c2ccc(S(=O)C(F)(F)F)cc2)CCC(C#N)=C1.
What is the InChIKey of N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
The InChIKey is HGRAYPSGXBKSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O3S/c1-3-21(23,24)17-10-14(11-28)4-9-18(17)33-13-20(2,12-29)30-19(31)15-5-7-16(8-6-15)34(32)22(25,26)27/h5-8,10H,3-4,9,13H2,1-2H3,(H,30,31).
What are the key properties of N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide?
N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide has a molecular weight of 501.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide is sourced from PubChem (CID 162551064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).