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

C22H23F4N3O5 — CID 23152050

IUPACN-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
SMILESO=C(NCCCOc1cc(C(F)(F)F)cc(OCC2CCCC2)n1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H23F4N3O5/c23-18-7-6-16(29(31)32)12-17(18)21(30)27-8-3-9-33-19-10-15(22(24,25)26)11-20(28-19)34-13-14-4-1-2-5-14/h6-7,10-12,14H,1-5,8-9,13H2,(H,27,30)
InChIKeyDHIGANGKJBNDPO-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.92
Rot. Bonds10

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

N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide (PubChem CID 23152050) has the molecular formula C22H23F4N3O5 and a molecular weight of 485.43 g/mol. Its IUPAC name is N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
PubChem CID23152050
Molecular FormulaC22H23F4N3O5
Molecular Weight485.43 g/mol
Exact Mass485.16
IUPAC NameN-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide
SMILESO=C(NCCCOc1cc(C(F)(F)F)cc(OCC2CCCC2)n1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H23F4N3O5/c23-18-7-6-16(29(31)32)12-17(18)21(30)27-8-3-9-33-19-10-15(22(24,25)26)11-20(28-19)34-13-14-4-1-2-5-14/h6-7,10-12,14H,1-5,8-9,13H2,(H,27,30)
InChIKeyDHIGANGKJBNDPO-UHFFFAOYSA-N
XLogP4.92
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.92
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
2-fluoro-5-nitro-N-[3-[[6-pyrrol-1-yl-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23151923
N-(3-cyclopentylpropyl)-2-fluoro-5-nitrobenzamide
CID 106013508
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-amino-N-(3-cyclopentylpropyl)-5-nitrobenzamide
CID 104877743
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 23152090
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
4-amino-2-chloro-N-[3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23151883

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide (CID 23152050) is N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide is O=C(NCCCOc1cc(C(F)(F)F)cc(OCC2CCCC2)n1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide?
The InChIKey is DHIGANGKJBNDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O5/c23-18-7-6-16(29(31)32)12-17(18)21(30)27-8-3-9-33-19-10-15(22(24,25)26)11-20(28-19)34-13-14-4-1-2-5-14/h6-7,10-12,14H,1-5,8-9,13H2,(H,27,30).
What are the key properties of N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide?
N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide has a molecular weight of 485.43 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(cyclopentylmethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 23152050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).