N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

C20H13F6N3O2S — CID 89428365

IUPACN-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1c(F)c(F)c(C#N)c(F)c1OC[C@](C)(C#N)NC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C20H13F6N3O2S/c1-10-14(21)15(22)13(7-27)16(23)17(10)31-9-19(2,8-28)29-18(30)11-3-5-12(6-4-11)32-20(24,25)26/h3-6H,9H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyJPAWDXRIKDVJKX-IBGZPJMESA-N
MW473.40 g/mol
LogP4.99
Rot. Bonds6

About N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 89428365) has the molecular formula C20H13F6N3O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID89428365
Molecular FormulaC20H13F6N3O2S
Molecular Weight473.40 g/mol
Exact Mass473.06
IUPAC NameN-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1c(F)c(F)c(C#N)c(F)c1OC[C@](C)(C#N)NC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C20H13F6N3O2S/c1-10-14(21)15(22)13(7-27)16(23)17(10)31-9-19(2,8-28)29-18(30)11-3-5-12(6-4-11)32-20(24,25)26/h3-6H,9H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyJPAWDXRIKDVJKX-IBGZPJMESA-N
XLogP4.99
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 87383419
N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 137354000
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[(2R)-2-cyano-1-(3,4-difluorophenoxy)propan-2-yl]-4-(difluoromethoxy)benzamide
CID 96537865
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 91283342
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 89428365) is N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide is Cc1c(F)c(F)c(C#N)c(F)c1OC[C@](C)(C#N)NC(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is JPAWDXRIKDVJKX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H13F6N3O2S/c1-10-14(21)15(22)13(7-27)16(23)17(10)31-9-19(2,8-28)29-18(30)11-3-5-12(6-4-11)32-20(24,25)26/h3-6H,9H2,1-2H3,(H,29,30)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 473.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 89428365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).