methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate

C24H22F2N4O4 — CID 11532865

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCNC(=O)c2cncnc2)c(F)c1
InChIInChI=1S/C24H22F2N4O4/c1-34-24(33)22-18(4-2-5-19(22)25)15-7-8-16(20(26)10-15)13-30-21(31)6-3-9-29-23(32)17-11-27-14-28-12-17/h2,4-5,7-8,10-12,14H,3,6,9,13H2,1H3,(H,29,32)(H,30,31)
InChIKeyUAUWSWZUXLCJPC-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.03
Rot. Bonds9

About methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate (PubChem CID 11532865) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate
PubChem CID11532865
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCNC(=O)c2cncnc2)c(F)c1
InChIInChI=1S/C24H22F2N4O4/c1-34-24(33)22-18(4-2-5-19(22)25)15-7-8-16(20(26)10-15)13-30-21(31)6-3-9-29-23(32)17-11-27-14-28-12-17/h2,4-5,7-8,10-12,14H,3,6,9,13H2,1H3,(H,29,32)(H,30,31)
InChIKeyUAUWSWZUXLCJPC-UHFFFAOYSA-N
XLogP3.03
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate (CID 11532865) is methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)CCCNC(=O)c2cncnc2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate?
The InChIKey is UAUWSWZUXLCJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-34-24(33)22-18(4-2-5-19(22)25)15-7-8-16(20(26)10-15)13-30-21(31)6-3-9-29-23(32)17-11-27-14-28-12-17/h2,4-5,7-8,10-12,14H,3,6,9,13H2,1H3,(H,29,32)(H,30,31).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate has a molecular weight of 468.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 11532865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).