N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide

C20H21F4N3O5 — CID 23152054

IUPACN-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
SMILESCCCCOc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc([N+](=O)[O-])ccc2F)n1
InChIInChI=1S/C20H21F4N3O5/c1-2-3-8-31-17-10-13(20(22,23)24)11-18(26-17)32-9-4-7-25-19(28)15-12-14(27(29)30)5-6-16(15)21/h5-6,10-12H,2-4,7-9H2,1H3,(H,25,28)
InChIKeyGQSDYILDLYUWQB-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.53
Rot. Bonds11

About N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide

N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide (PubChem CID 23152054) has the molecular formula C20H21F4N3O5 and a molecular weight of 459.40 g/mol. Its IUPAC name is N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
PubChem CID23152054
Molecular FormulaC20H21F4N3O5
Molecular Weight459.40 g/mol
Exact Mass459.14
IUPAC NameN-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
SMILESCCCCOc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc([N+](=O)[O-])ccc2F)n1
InChIInChI=1S/C20H21F4N3O5/c1-2-3-8-31-17-10-13(20(22,23)24)11-18(26-17)32-9-4-7-25-19(28)15-12-14(27(29)30)5-6-16(15)21/h5-6,10-12H,2-4,7-9H2,1H3,(H,25,28)
InChIKeyGQSDYILDLYUWQB-UHFFFAOYSA-N
XLogP4.53
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.53
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-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
CID 23152050
2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23151923
2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23152118
2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23152013
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 23152090
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
CID 115700390
N-(3-cyclopentylpropyl)-2-fluoro-5-nitrobenzamide
CID 106013508

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide (CID 23152054) is N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide is CCCCOc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc([N+](=O)[O-])ccc2F)n1.
What is the InChIKey of N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide?
The InChIKey is GQSDYILDLYUWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O5/c1-2-3-8-31-17-10-13(20(22,23)24)11-18(26-17)32-9-4-7-25-19(28)15-12-14(27(29)30)5-6-16(15)21/h5-6,10-12H,2-4,7-9H2,1H3,(H,25,28).
What are the key properties of N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide?
N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide has a molecular weight of 459.40 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-butoxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 23152054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).