2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide

C19H20ClF3N4O4 — CID 23152118

IUPAC2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
SMILESCCCNc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C19H20ClF3N4O4/c1-2-6-24-16-9-12(19(21,22)23)10-17(26-16)31-8-3-7-25-18(28)14-11-13(27(29)30)4-5-15(14)20/h4-5,9-11H,2-3,6-8H2,1H3,(H,24,26)(H,25,28)
InChIKeyMMKQNYBMRGQBLS-UHFFFAOYSA-N
MW460.84 g/mol
LogP4.68
Rot. Bonds10

About 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide

2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide (PubChem CID 23152118) has the molecular formula C19H20ClF3N4O4 and a molecular weight of 460.84 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
PubChem CID23152118
Molecular FormulaC19H20ClF3N4O4
Molecular Weight460.84 g/mol
Exact Mass460.11
IUPAC Name2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
SMILESCCCNc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C19H20ClF3N4O4/c1-2-6-24-16-9-12(19(21,22)23)10-17(26-16)31-8-3-7-25-18(28)14-11-13(27(29)30)4-5-15(14)20/h4-5,9-11H,2-3,6-8H2,1H3,(H,24,26)(H,25,28)
InChIKeyMMKQNYBMRGQBLS-UHFFFAOYSA-N
XLogP4.68
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.84
LogP ≤ 54.68
H-Bond Donors ≤ 52
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
2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23152013
N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide
CID 23152020
2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23151923
4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23151883
N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
CID 23152050
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide
CID 23151988
2-chloro-5-cyano-N-[3-[[6-propan-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23151860
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide (CID 23152118) is 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide is CCCNc1cc(C(F)(F)F)cc(OCCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
The InChIKey is MMKQNYBMRGQBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O4/c1-2-6-24-16-9-12(19(21,22)23)10-17(26-16)31-8-3-7-25-18(28)14-11-13(27(29)30)4-5-15(14)20/h4-5,9-11H,2-3,6-8H2,1H3,(H,24,26)(H,25,28).
What are the key properties of 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide?
2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide has a molecular weight of 460.84 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide is sourced from PubChem (CID 23152118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).