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

C17H10ClF2N5O4 — CID 155192626

IUPAC3-[[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
SMILESO=c1c(NCc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(Nc2cnoc2)c1=O
InChIInChI=1S/C17H10ClF2N5O4/c18-17(19,20)16-24-15(25-29-16)9-3-1-8(2-4-9)5-21-11-12(14(27)13(11)26)23-10-6-22-28-7-10/h1-4,6-7,21,23H,5H2
InChIKeySMNNBZPIMMMJPI-UHFFFAOYSA-N
MW421.75 g/mol
LogP2.96
Rot. Bonds7

About 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

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 (PubChem CID 155192626) has the molecular formula C17H10ClF2N5O4 and a molecular weight of 421.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID155192626
Molecular FormulaC17H10ClF2N5O4
Molecular Weight421.75 g/mol
Exact Mass421.04
IUPAC Name3-[[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
SMILESO=c1c(NCc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(Nc2cnoc2)c1=O
InChIInChI=1S/C17H10ClF2N5O4/c18-17(19,20)16-24-15(25-29-16)9-3-1-8(2-4-9)5-21-11-12(14(27)13(11)26)23-10-6-22-28-7-10/h1-4,6-7,21,23H,5H2
InChIKeySMNNBZPIMMMJPI-UHFFFAOYSA-N
XLogP2.96
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.75
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
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-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-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 155192282
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
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-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155192012
3-(1,3-oxazol-4-ylmethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155191914
1-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(2,6-dichloroanilino)ethanone
CID 155708509
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]phenyl]methylamino]-4-(1,2-oxazol-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(NCc2ccc(-c3noc(C(F)(F)Cl)n3)cc2)c(Nc2cnoc2)c1=O.
What is the InChIKey of 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?
The InChIKey is SMNNBZPIMMMJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N5O4/c18-17(19,20)16-24-15(25-29-16)9-3-1-8(2-4-9)5-21-11-12(14(27)13(11)26)23-10-6-22-28-7-10/h1-4,6-7,21,23H,5H2.
What are the key properties of 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?
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 has a molecular weight of 421.75 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155192626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).