N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide

C20H13F5N4O5 — CID 71144171

IUPACN-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NCc2nccc(-c3ccc(OC(F)(F)F)c(F)c3)c2F)nc1[N+](=O)[O-]
InChIInChI=1S/C20H13F5N4O5/c1-33-16-5-3-13(28-18(16)29(31)32)19(30)27-9-14-17(22)11(6-7-26-14)10-2-4-15(12(21)8-10)34-20(23,24)25/h2-8H,9H2,1H3,(H,27,30)
InChIKeyCADGILJFENOYTC-UHFFFAOYSA-N
MW484.34 g/mol
LogP4.17
Rot. Bonds7

About N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide

N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide (PubChem CID 71144171) has the molecular formula C20H13F5N4O5 and a molecular weight of 484.34 g/mol. Its IUPAC name is N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide
PubChem CID71144171
Molecular FormulaC20H13F5N4O5
Molecular Weight484.34 g/mol
Exact Mass484.08
IUPAC NameN-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide
SMILESCOc1ccc(C(=O)NCc2nccc(-c3ccc(OC(F)(F)F)c(F)c3)c2F)nc1[N+](=O)[O-]
InChIInChI=1S/C20H13F5N4O5/c1-33-16-5-3-13(28-18(16)29(31)32)19(30)27-9-14-17(22)11(6-7-26-14)10-2-4-15(12(21)8-10)34-20(23,24)25/h2-8H,9H2,1H3,(H,27,30)
InChIKeyCADGILJFENOYTC-UHFFFAOYSA-N
XLogP4.17
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide?
The IUPAC name of N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide (CID 71144171) is N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide is COc1ccc(C(=O)NCc2nccc(-c3ccc(OC(F)(F)F)c(F)c3)c2F)nc1[N+](=O)[O-].
What is the InChIKey of N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide?
The InChIKey is CADGILJFENOYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4O5/c1-33-16-5-3-13(28-18(16)29(31)32)19(30)27-9-14-17(22)11(6-7-26-14)10-2-4-15(12(21)8-10)34-20(23,24)25/h2-8H,9H2,1H3,(H,27,30).
What are the key properties of N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide?
N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide has a molecular weight of 484.34 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-5-methoxy-6-nitropyridine-2-carboxamide is sourced from PubChem (CID 71144171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).