2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide

C20H16F4N4O4 — CID 23151923

IUPAC2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
SMILESO=C(NCCCOc1cc(C(F)(F)F)cc(-n2cccc2)n1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C20H16F4N4O4/c21-16-5-4-14(28(30)31)12-15(16)19(29)25-6-3-9-32-18-11-13(20(22,23)24)10-17(26-18)27-7-1-2-8-27/h1-2,4-5,7-8,10-12H,3,6,9H2,(H,25,29)
InChIKeyCDLFYKAKNAFUNH-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.14
Rot. Bonds8

About 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide

2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide (PubChem CID 23151923) has the molecular formula C20H16F4N4O4 and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
PubChem CID23151923
Molecular FormulaC20H16F4N4O4
Molecular Weight452.36 g/mol
Exact Mass452.11
IUPAC Name2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
SMILESO=C(NCCCOc1cc(C(F)(F)F)cc(-n2cccc2)n1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C20H16F4N4O4/c21-16-5-4-14(28(30)31)12-15(16)19(29)25-6-3-9-32-18-11-13(20(22,23)24)10-17(26-18)27-7-1-2-8-27/h1-2,4-5,7-8,10-12H,3,6,9H2,(H,25,29)
InChIKeyCDLFYKAKNAFUNH-UHFFFAOYSA-N
XLogP4.14
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
CID 23152054
N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
CID 23152050
2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23152013
2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23152118
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23151883
2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 23152090
N-(3-cyclopentylpropyl)-2-fluoro-5-nitrobenzamide
CID 106013508
2-fluoro-5-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 60902986
2-fluoro-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63823726
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The IUPAC name of 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide (CID 23151923) is 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide.
What is the SMILES notation for 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The canonical SMILES for 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide is O=C(NCCCOc1cc(C(F)(F)F)cc(-n2cccc2)n1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The InChIKey is CDLFYKAKNAFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O4/c21-16-5-4-14(28(30)31)12-15(16)19(29)25-6-3-9-32-18-11-13(20(22,23)24)10-17(26-18)27-7-1-2-8-27/h1-2,4-5,7-8,10-12H,3,6,9H2,(H,25,29).
What are the key properties of 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide has a molecular weight of 452.36 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide is sourced from PubChem (CID 23151923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).