3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid

C28H45F3N3O3S+ — CID 143698187

IUPAC3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid
SMILESC1CCNCC1.CC(C(=O)O)c1cccs1.CCC(CC)CC[NH2+]CCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H25F3N2O.C7H8O2S.C5H11N/c1-3-13(4-2)8-10-20-9-5-11-22-15-7-6-14(12-21-15)16(17,18)19;1-5(7(8)9)6-3-2-4-10-6;1-2-4-6-5-3-1/h6-7,12-13,20H,3-5,8-11H2,1-2H3;2-5H,1H3,(H,8,9);6H,1-5H2/p+1
InChIKeyCBAFUWZCIZNSSL-UHFFFAOYSA-O
MW560.75 g/mol
LogP5.96
Rot. Bonds12

About 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid

3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid (PubChem CID 143698187) has the molecular formula C28H45F3N3O3S+ and a molecular weight of 560.75 g/mol. Its IUPAC name is 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid
PubChem CID143698187
Molecular FormulaC28H45F3N3O3S+
Molecular Weight560.75 g/mol
Exact Mass560.31
IUPAC Name3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid
SMILESC1CCNCC1.CC(C(=O)O)c1cccs1.CCC(CC)CC[NH2+]CCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H25F3N2O.C7H8O2S.C5H11N/c1-3-13(4-2)8-10-20-9-5-11-22-15-7-6-14(12-21-15)16(17,18)19;1-5(7(8)9)6-3-2-4-10-6;1-2-4-6-5-3-1/h6-7,12-13,20H,3-5,8-11H2,1-2H3;2-5H,1H3,(H,8,9);6H,1-5H2/p+1
InChIKeyCBAFUWZCIZNSSL-UHFFFAOYSA-O
XLogP5.96
TPSA88.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid (CID 143698187) is 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid is C1CCNCC1.CC(C(=O)O)c1cccs1.CCC(CC)CC[NH2+]CCCOc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid?
The InChIKey is CBAFUWZCIZNSSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25F3N2O.C7H8O2S.C5H11N/c1-3-13(4-2)8-10-20-9-5-11-22-15-7-6-14(12-21-15)16(17,18)19;1-5(7(8)9)6-3-2-4-10-6;1-2-4-6-5-3-1/h6-7,12-13,20H,3-5,8-11H2,1-2H3;2-5H,1H3,(H,8,9);6H,1-5H2/p+1.
What are the key properties of 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid?
3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid has a molecular weight of 560.75 g/mol, XLogP of 5.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentyl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]azanium;piperidine;2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 143698187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).