N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide

C22H23F4N7O2 — CID 87452072

IUPACN-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(CO/N=C(\c2cccc(C(F)(F)F)c2F)c2nnnn2C)n1
InChIInChI=1S/C22H23F4N7O2/c1-3-4-5-12-18(34)28-17-11-6-8-14(27-17)13-35-30-20(21-29-31-32-33(21)2)15-9-7-10-16(19(15)23)22(24,25)26/h6-11H,3-5,12-13H2,1-2H3,(H,27,28,34)/b30-20+
InChIKeyWMPFHJOQIRFHQE-TWKHWXDSSA-N
MW493.47 g/mol
LogP4.25
Rot. Bonds10

About N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide

N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide (PubChem CID 87452072) has the molecular formula C22H23F4N7O2 and a molecular weight of 493.47 g/mol. Its IUPAC name is N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide.

Molecular Properties

Compound NameN-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide
PubChem CID87452072
Molecular FormulaC22H23F4N7O2
Molecular Weight493.47 g/mol
Exact Mass493.18
IUPAC NameN-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide
SMILESCCCCCC(=O)Nc1cccc(CO/N=C(\c2cccc(C(F)(F)F)c2F)c2nnnn2C)n1
InChIInChI=1S/C22H23F4N7O2/c1-3-4-5-12-18(34)28-17-11-6-8-14(27-17)13-35-30-20(21-29-31-32-33(21)2)15-9-7-10-16(19(15)23)22(24,25)26/h6-11H,3-5,12-13H2,1-2H3,(H,27,28,34)/b30-20+
InChIKeyWMPFHJOQIRFHQE-TWKHWXDSSA-N
XLogP4.25
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide?
The IUPAC name of N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide (CID 87452072) is N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide.
What is the SMILES notation for N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide?
The canonical SMILES for N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide is CCCCCC(=O)Nc1cccc(CO/N=C(\c2cccc(C(F)(F)F)c2F)c2nnnn2C)n1.
What is the InChIKey of N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide?
The InChIKey is WMPFHJOQIRFHQE-TWKHWXDSSA-N. The full InChI is InChI=1S/C22H23F4N7O2/c1-3-4-5-12-18(34)28-17-11-6-8-14(27-17)13-35-30-20(21-29-31-32-33(21)2)15-9-7-10-16(19(15)23)22(24,25)26/h6-11H,3-5,12-13H2,1-2H3,(H,27,28,34)/b30-20+.
What are the key properties of N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide?
N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide has a molecular weight of 493.47 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(E)-[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]-2-pyridinyl]hexanamide is sourced from PubChem (CID 87452072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).