methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate

C21H21F2N5O3 — CID 166525615

IUPACmethyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCO/N=C(\C)c1cc(F)c(-n2ncc(-c3ccc(C)c(CNC(=O)OC)c3)n2)c(F)c1
InChIInChI=1S/C21H21F2N5O3/c1-12-5-6-14(7-16(12)10-24-21(29)30-3)19-11-25-28(26-19)20-17(22)8-15(9-18(20)23)13(2)27-31-4/h5-9,11H,10H2,1-4H3,(H,24,29)/b27-13+
InChIKeyFLXNZCFYERSIDT-UVHMKAGCSA-N
MW429.43 g/mol
LogP3.75
Rot. Bonds6

About methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate

methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 166525615) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID166525615
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Namemethyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCO/N=C(\C)c1cc(F)c(-n2ncc(-c3ccc(C)c(CNC(=O)OC)c3)n2)c(F)c1
InChIInChI=1S/C21H21F2N5O3/c1-12-5-6-14(7-16(12)10-24-21(29)30-3)19-11-25-28(26-19)20-17(22)8-15(9-18(20)23)13(2)27-31-4/h5-9,11H,10H2,1-4H3,(H,24,29)/b27-13+
InChIKeyFLXNZCFYERSIDT-UVHMKAGCSA-N
XLogP3.75
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[5-[1-(4-cyclopropyl-2,6-difluorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 156783778
methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 156783784
methyl N-[[5-[1-(4-amino-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methyl]carbamate
CID 156783770
methyl N-[[5-[1-(4-tert-butyl-2,6-dichlorophenyl)pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 166525614
methyl N-[[5-[1-[4-(difluoromethoxy)-2-methylphenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
CID 90111811
[5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid
CID 172835970
[5-[1-(4-chloro-2,6-difluorophenyl)triazol-4-yl]-2-methylphenyl]methylcarbamic acid
CID 172842185
methyl N-[[5-[(E)-1-(2,6-dimethoxy-3-pyridinyl)ethylideneamino]oxy-2-methylphenyl]methyl]carbamate
CID 129248980
methyl N-[[2-chloro-5-[1-(4-chlorophenyl)triazol-4-yl]phenyl]methyl]carbamate
CID 66789410
methyl N-[[5-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-2-fluorophenyl]methyl]carbamate
CID 67151138
methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate
CID 90109231
methyl N-[(5-cyano-2-methylphenyl)methyl]carbamate
CID 90111724

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate (CID 166525615) is methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate is CO/N=C(\C)c1cc(F)c(-n2ncc(-c3ccc(C)c(CNC(=O)OC)c3)n2)c(F)c1.
What is the InChIKey of methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is FLXNZCFYERSIDT-UVHMKAGCSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-12-5-6-14(7-16(12)10-24-21(29)30-3)19-11-25-28(26-19)20-17(22)8-15(9-18(20)23)13(2)27-31-4/h5-9,11H,10H2,1-4H3,(H,24,29)/b27-13+.
What are the key properties of methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate?
methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 429.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[2-[2,6-difluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]triazol-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 166525615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).