3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione

C17H12ClF3N4O3 — CID 155191953

IUPAC3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(N2CCC(F)C2)c1=O
InChIInChI=1S/C17H12ClF3N4O3/c18-17(20,21)16-23-15(24-28-16)8-1-3-10(4-2-8)22-11-12(14(27)13(11)26)25-6-5-9(19)7-25/h1-4,9,22H,5-7H2
InChIKeyAUZFNLZMJVJSHA-UHFFFAOYSA-N
MW412.76 g/mol
LogP2.91
Rot. Bonds5

About 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione

3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 155191953) has the molecular formula C17H12ClF3N4O3 and a molecular weight of 412.76 g/mol. Its IUPAC name is 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID155191953
Molecular FormulaC17H12ClF3N4O3
Molecular Weight412.76 g/mol
Exact Mass412.06
IUPAC Name3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(N2CCC(F)C2)c1=O
InChIInChI=1S/C17H12ClF3N4O3/c18-17(20,21)16-23-15(24-28-16)8-1-3-10(4-2-8)22-11-12(14(27)13(11)26)25-6-5-9(19)7-25/h1-4,9,22H,5-7H2
InChIKeyAUZFNLZMJVJSHA-UHFFFAOYSA-N
XLogP2.91
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155191837
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(1,2-oxazol-4-ylamino)cyclobut-3-ene-1,2-dione
CID 155192626
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine
CID 162734476
3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione
CID 155192015
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
3-(2-methylpropyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidine-1-carboxamide
CID 126793429
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 155191964
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 134367045
4-(hydroxymethyl)-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-1-carboxamide
CID 126769950
3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
CID 155191927
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline
CID 162734209

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione (CID 155191953) is 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(N2CCC(F)C2)c1=O.
What is the InChIKey of 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is AUZFNLZMJVJSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3/c18-17(20,21)16-23-15(24-28-16)8-1-3-10(4-2-8)22-11-12(14(27)13(11)26)25-6-5-9(19)7-25/h1-4,9,22H,5-7H2.
What are the key properties of 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione?
3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 412.76 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155191953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).