N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide

C20H20F6N4O3S — CID 155681999

IUPACN'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)N1CCC2(CC1)[C@H](c1coc(-c3ccc(F)cc3C(F)(F)F)n1)C2(F)F
InChIInChI=1S/C20H20F6N4O3S/c1-29(2)11-27-34(31,32)30-7-5-18(6-8-30)16(19(18,22)23)15-10-33-17(28-15)13-4-3-12(21)9-14(13)20(24,25)26/h3-4,9-11,16H,5-8H2,1-2H3/t16-/m0/s1
InChIKeyOMZFQAMIRFGBJY-INIZCTEOSA-N
MW510.46 g/mol
LogP4.15
Rot. Bonds5

About N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide

N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide (PubChem CID 155681999) has the molecular formula C20H20F6N4O3S and a molecular weight of 510.46 g/mol. Its IUPAC name is N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
PubChem CID155681999
Molecular FormulaC20H20F6N4O3S
Molecular Weight510.46 g/mol
Exact Mass510.12
IUPAC NameN'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)N1CCC2(CC1)[C@H](c1coc(-c3ccc(F)cc3C(F)(F)F)n1)C2(F)F
InChIInChI=1S/C20H20F6N4O3S/c1-29(2)11-27-34(31,32)30-7-5-18(6-8-30)16(19(18,22)23)15-10-33-17(28-15)13-4-3-12(21)9-14(13)20(24,25)26/h3-4,9-11,16H,5-8H2,1-2H3/t16-/m0/s1
InChIKeyOMZFQAMIRFGBJY-INIZCTEOSA-N
XLogP4.15
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide (CID 155681999) is N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide is CN(C)C=NS(=O)(=O)N1CCC2(CC1)[C@H](c1coc(-c3ccc(F)cc3C(F)(F)F)n1)C2(F)F.
What is the InChIKey of N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The InChIKey is OMZFQAMIRFGBJY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F6N4O3S/c1-29(2)11-27-34(31,32)30-7-5-18(6-8-30)16(19(18,22)23)15-10-33-17(28-15)13-4-3-12(21)9-14(13)20(24,25)26/h3-4,9-11,16H,5-8H2,1-2H3/t16-/m0/s1.
What are the key properties of N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide?
N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide has a molecular weight of 510.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(1R)-2,2-difluoro-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 155681999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).