[(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium

C22H20ClF9N3O3+ — CID 178083481

IUPAC[(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium
SMILESCC(/C=C(\[NH2+]O)C1=NO[C@@](c2cc(Cl)cc(C(F)(F)F)c2F)(C(F)(F)F)C1)=C(/C)C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C22H19ClF9N3O3/c1-9(10(2)18(36)33-12-6-19(25,26)7-12)3-15(34-37)16-8-20(38-35-16,22(30,31)32)13-4-11(23)5-14(17(13)24)21(27,28)29/h3-5,12,34,37H,6-8H2,1-2H3,(H,33,36)/p+1/b10-9+,15-3-/t20-/m0/s1
InChIKeyRJGUDYRQCZJUSE-APAMHNDWSA-O
MW580.86 g/mol
LogP5.12
Rot. Bonds6

About [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium

[(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium (PubChem CID 178083481) has the molecular formula C22H20ClF9N3O3+ and a molecular weight of 580.86 g/mol. Its IUPAC name is [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium.

Molecular Properties

Compound Name[(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium
PubChem CID178083481
Molecular FormulaC22H20ClF9N3O3+
Molecular Weight580.86 g/mol
Exact Mass580.10
IUPAC Name[(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium
SMILESCC(/C=C(\[NH2+]O)C1=NO[C@@](c2cc(Cl)cc(C(F)(F)F)c2F)(C(F)(F)F)C1)=C(/C)C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C22H19ClF9N3O3/c1-9(10(2)18(36)33-12-6-19(25,26)7-12)3-15(34-37)16-8-20(38-35-16,22(30,31)32)13-4-11(23)5-14(17(13)24)21(27,28)29/h3-5,12,34,37H,6-8H2,1-2H3,(H,33,36)/p+1/b10-9+,15-3-/t20-/m0/s1
InChIKeyRJGUDYRQCZJUSE-APAMHNDWSA-O
XLogP5.12
TPSA87.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium with MolForge

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Related Compounds

4-[(5R)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)naphthalene-1-carboxamide
CID 178083522
4-[5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(3,3-difluorocyclobutyl)methyl]-2-methylbenzamide
CID 178083452
6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-4-methylpyridine-3-carboxamide
CID 178083500
5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide
CID 178083531
4-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-(trifluoromethyl)cyclobutyl]benzamide
CID 156532408
potassium;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoic acid;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoate;hydroxide;hydrate
CID 162111628
methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate
CID 178083470
4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide
CID 159280292
N-(3,3-difluorocyclobutyl)-3-methylbut-2-enamide
CID 126994062
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 158375388
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
CID 87247213

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium?
The IUPAC name of [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium (CID 178083481) is [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium.
What is the SMILES notation for [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium?
The canonical SMILES for [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium is CC(/C=C(\[NH2+]O)C1=NO[C@@](c2cc(Cl)cc(C(F)(F)F)c2F)(C(F)(F)F)C1)=C(/C)C(=O)NC1CC(F)(F)C1.
What is the InChIKey of [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium?
The InChIKey is RJGUDYRQCZJUSE-APAMHNDWSA-O. The full InChI is InChI=1S/C22H19ClF9N3O3/c1-9(10(2)18(36)33-12-6-19(25,26)7-12)3-15(34-37)16-8-20(38-35-16,22(30,31)32)13-4-11(23)5-14(17(13)24)21(27,28)29/h3-5,12,34,37H,6-8H2,1-2H3,(H,33,36)/p+1/b10-9+,15-3-/t20-/m0/s1.
What are the key properties of [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium?
[(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium has a molecular weight of 580.86 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1-[(5S)-5-[5-chloro-2-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-[(3,3-difluorocyclobutyl)amino]-3,4-dimethyl-5-oxopenta-1,3-dienyl]-hydroxyazanium is sourced from PubChem (CID 178083481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).