methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C16H22F3N5O5 — CID 85128835

IUPACmethyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(C(=O)OC)c(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N5O5/c1-3-4-5-6-10(8-24(28)9-25)13(26)22-23-15-20-7-11(14(27)29-2)12(21-15)16(17,18)19/h7,9-10,28H,3-6,8H2,1-2H3,(H,22,26)(H,20,21,23)
InChIKeyHRNJKLYRKLUULR-UHFFFAOYSA-N
MW421.38 g/mol
LogP1.77
Rot. Bonds11

About methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 85128835) has the molecular formula C16H22F3N5O5 and a molecular weight of 421.38 g/mol. Its IUPAC name is methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID85128835
Molecular FormulaC16H22F3N5O5
Molecular Weight421.38 g/mol
Exact Mass421.16
IUPAC Namemethyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCCCC(CN(O)C=O)C(=O)NNc1ncc(C(=O)OC)c(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N5O5/c1-3-4-5-6-10(8-24(28)9-25)13(26)22-23-15-20-7-11(14(27)29-2)12(21-15)16(17,18)19/h7,9-10,28H,3-6,8H2,1-2H3,(H,22,26)(H,20,21,23)
InChIKeyHRNJKLYRKLUULR-UHFFFAOYSA-N
XLogP1.77
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 85128835) is methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCCCCC(CN(O)C=O)C(=O)NNc1ncc(C(=O)OC)c(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is HRNJKLYRKLUULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O5/c1-3-4-5-6-10(8-24(28)9-25)13(26)22-23-15-20-7-11(14(27)29-2)12(21-15)16(17,18)19/h7,9-10,28H,3-6,8H2,1-2H3,(H,22,26)(H,20,21,23).
What are the key properties of methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 421.38 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 85128835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).