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

C21H15ClF2N4O3 — CID 155191837

IUPAC3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(Nc3ccc(-c4noc(C(F)(F)Cl)n4)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C21H15ClF2N4O3/c1-11-2-4-12(5-3-11)10-25-15-16(18(30)17(15)29)26-14-8-6-13(7-9-14)19-27-20(31-28-19)21(22,23)24/h2-9,25-26H,10H2,1H3
InChIKeyZSUMSDIMGMVFNB-UHFFFAOYSA-N
MW444.83 g/mol
LogP4.28
Rot. Bonds7

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

3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155191837) has the molecular formula C21H15ClF2N4O3 and a molecular weight of 444.83 g/mol. Its IUPAC name is 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID155191837
Molecular FormulaC21H15ClF2N4O3
Molecular Weight444.83 g/mol
Exact Mass444.08
IUPAC Name3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(Nc3ccc(-c4noc(C(F)(F)Cl)n4)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C21H15ClF2N4O3/c1-11-2-4-12(5-3-11)10-25-15-16(18(30)17(15)29)26-14-8-6-13(7-9-14)19-27-20(31-28-19)21(22,23)24/h2-9,25-26H,10H2,1H3
InChIKeyZSUMSDIMGMVFNB-UHFFFAOYSA-N
XLogP4.28
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
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]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
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-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155708326
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155192282
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
3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155941627
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
3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155191876
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
CID 162734404
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 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) is 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]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-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione is Cc1ccc(CNc2c(Nc3ccc(-c4noc(C(F)(F)Cl)n4)cc3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is ZSUMSDIMGMVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O3/c1-11-2-4-12(5-3-11)10-25-15-16(18(30)17(15)29)26-14-8-6-13(7-9-14)19-27-20(31-28-19)21(22,23)24/h2-9,25-26H,10H2,1H3.
What are the key properties of 3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 444.83 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 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-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155191837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).