methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate

C20H23F3N4O2 — CID 155816686

IUPACmethyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N/C(N)=N/CCC(C)(C)c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C20H23F3N4O2/c1-19(2,14-5-7-15(8-6-14)20(21,22)23)10-11-25-18(24)27-16-9-4-13(12-26-16)17(28)29-3/h4-9,12H,10-11H2,1-3H3,(H3,24,25,26,27)
InChIKeyQDSHUUVGBLMTPV-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.98
Rot. Bonds6

About methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate

methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate (PubChem CID 155816686) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate
PubChem CID155816686
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Namemethyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N/C(N)=N/CCC(C)(C)c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C20H23F3N4O2/c1-19(2,14-5-7-15(8-6-14)20(21,22)23)10-11-25-18(24)27-16-9-4-13(12-26-16)17(28)29-3/h4-9,12H,10-11H2,1-3H3,(H3,24,25,26,27)
InChIKeyQDSHUUVGBLMTPV-UHFFFAOYSA-N
XLogP3.98
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate (CID 155816686) is methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(N/C(N)=N/CCC(C)(C)c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate?
The InChIKey is QDSHUUVGBLMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-19(2,14-5-7-15(8-6-14)20(21,22)23)10-11-25-18(24)27-16-9-4-13(12-26-16)17(28)29-3/h4-9,12H,10-11H2,1-3H3,(H3,24,25,26,27).
What are the key properties of methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate?
methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate has a molecular weight of 408.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N'-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 155816686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).