1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid

C24H31FN4O5 — CID 166326068

IUPAC1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(CCCOc1cccc(F)c1)N1CCCC(Cc2cn([C@@H]3CCC[C@H]3O)nn2)(C(=O)O)C1
InChIInChI=1S/C24H31FN4O5/c25-17-5-1-6-19(13-17)34-12-3-9-22(31)28-11-4-10-24(16-28,23(32)33)14-18-15-29(27-26-18)20-7-2-8-21(20)30/h1,5-6,13,15,20-21,30H,2-4,7-12,14,16H2,(H,32,33)/t20-,21-,24?/m1/s1
InChIKeyKIYBRGSGFQPHLP-YHNKWQPZSA-N
MW474.53 g/mol
LogP2.60
Rot. Bonds9

About 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid

1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 166326068) has the molecular formula C24H31FN4O5 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID166326068
Molecular FormulaC24H31FN4O5
Molecular Weight474.53 g/mol
Exact Mass474.23
IUPAC Name1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(CCCOc1cccc(F)c1)N1CCCC(Cc2cn([C@@H]3CCC[C@H]3O)nn2)(C(=O)O)C1
InChIInChI=1S/C24H31FN4O5/c25-17-5-1-6-19(13-17)34-12-3-9-22(31)28-11-4-10-24(16-28,23(32)33)14-18-15-29(27-26-18)20-7-2-8-21(20)30/h1,5-6,13,15,20-21,30H,2-4,7-12,14,16H2,(H,32,33)/t20-,21-,24?/m1/s1
InChIKeyKIYBRGSGFQPHLP-YHNKWQPZSA-N
XLogP2.60
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 166326068) is 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid is O=C(CCCOc1cccc(F)c1)N1CCCC(Cc2cn([C@@H]3CCC[C@H]3O)nn2)(C(=O)O)C1.
What is the InChIKey of 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is KIYBRGSGFQPHLP-YHNKWQPZSA-N. The full InChI is InChI=1S/C24H31FN4O5/c25-17-5-1-6-19(13-17)34-12-3-9-22(31)28-11-4-10-24(16-28,23(32)33)14-18-15-29(27-26-18)20-7-2-8-21(20)30/h1,5-6,13,15,20-21,30H,2-4,7-12,14,16H2,(H,32,33)/t20-,21-,24?/m1/s1.
What are the key properties of 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid?
1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 474.53 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenoxy)butanoyl]-3-[[1-[(1R,2R)-2-hydroxycyclopentyl]triazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166326068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).