1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate

C24H23F4N7O4 — CID 162722125

IUPAC1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate
SMILESC=C(O/C(=N/C)C(F)F)c1cc(F)c(Cn2nnc(-c3ccc(O)c(NC(=O)N4CCOCC4)c3)n2)c(F)c1
InChIInChI=1S/C24H23F4N7O4/c1-13(39-23(29-2)21(27)28)15-9-17(25)16(18(26)10-15)12-35-32-22(31-33-35)14-3-4-20(36)19(11-14)30-24(37)34-5-7-38-8-6-34/h3-4,9-11,21,36H,1,5-8,12H2,2H3,(H,30,37)/b29-23+
InChIKeyHVFPWYMGDADVLC-BYNJWEBRSA-N
MW549.49 g/mol
LogP3.52
Rot. Bonds7

About 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate

1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate (PubChem CID 162722125) has the molecular formula C24H23F4N7O4 and a molecular weight of 549.49 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate
PubChem CID162722125
Molecular FormulaC24H23F4N7O4
Molecular Weight549.49 g/mol
Exact Mass549.17
IUPAC Name1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate
SMILESC=C(O/C(=N/C)C(F)F)c1cc(F)c(Cn2nnc(-c3ccc(O)c(NC(=O)N4CCOCC4)c3)n2)c(F)c1
InChIInChI=1S/C24H23F4N7O4/c1-13(39-23(29-2)21(27)28)15-9-17(25)16(18(26)10-15)12-35-32-22(31-33-35)14-3-4-20(36)19(11-14)30-24(37)34-5-7-38-8-6-34/h3-4,9-11,21,36H,1,5-8,12H2,2H3,(H,30,37)/b29-23+
InChIKeyHVFPWYMGDADVLC-BYNJWEBRSA-N
XLogP3.52
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate?
The IUPAC name of 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate (CID 162722125) is 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate.
What is the SMILES notation for 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate?
The canonical SMILES for 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate is C=C(O/C(=N/C)C(F)F)c1cc(F)c(Cn2nnc(-c3ccc(O)c(NC(=O)N4CCOCC4)c3)n2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate?
The InChIKey is HVFPWYMGDADVLC-BYNJWEBRSA-N. The full InChI is InChI=1S/C24H23F4N7O4/c1-13(39-23(29-2)21(27)28)15-9-17(25)16(18(26)10-15)12-35-32-22(31-33-35)14-3-4-20(36)19(11-14)30-24(37)34-5-7-38-8-6-34/h3-4,9-11,21,36H,1,5-8,12H2,2H3,(H,30,37)/b29-23+.
What are the key properties of 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate?
1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate has a molecular weight of 549.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[5-[4-hydroxy-3-(morpholine-4-carbonylamino)phenyl]tetrazol-2-yl]methyl]phenyl]ethenyl 2,2-difluoro-N-methylethanimidate is sourced from PubChem (CID 162722125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).