6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid

C17H29FN4O3 — CID 123238569

IUPAC6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCCCn1cc(CCCF)nn1
InChIInChI=1S/C17H29FN4O3/c18-11-7-8-15-14-22(21-20-15)13-6-2-3-9-16(23)19-12-5-1-4-10-17(24)25/h14H,1-13H2,(H,19,23)(H,24,25)
InChIKeyGNCKNSCIXLEUPQ-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.50
Rot. Bonds15

About 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid

6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid (PubChem CID 123238569) has the molecular formula C17H29FN4O3 and a molecular weight of 356.44 g/mol. Its IUPAC name is 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid
PubChem CID123238569
Molecular FormulaC17H29FN4O3
Molecular Weight356.44 g/mol
Exact Mass356.22
IUPAC Name6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCCCn1cc(CCCF)nn1
InChIInChI=1S/C17H29FN4O3/c18-11-7-8-15-14-22(21-20-15)13-6-2-3-9-16(23)19-12-5-1-4-10-17(24)25/h14H,1-13H2,(H,19,23)(H,24,25)
InChIKeyGNCKNSCIXLEUPQ-UHFFFAOYSA-N
XLogP2.50
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

EK-Mono-EK-DP
CID 24983168
US10894807, ID P005
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US10894807, ID P080
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US10894807, ID P045
CID 71275656
US10894807, ID P046
CID 71275670
US10894807, ID P188
CID 122631292
YU-Mono-KE-DP
CID 16129531
US10894807, ID P166
CID 89418110
3-[1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]triazol-4-yl]propanoic acid
CID 16066552
(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid
CID 71271738
(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71271825
2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 71271864

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid?
The IUPAC name of 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid (CID 123238569) is 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid.
What is the SMILES notation for 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid?
The canonical SMILES for 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCCCCn1cc(CCCF)nn1.
What is the InChIKey of 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid?
The InChIKey is GNCKNSCIXLEUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O3/c18-11-7-8-15-14-22(21-20-15)13-6-2-3-9-16(23)19-12-5-1-4-10-17(24)25/h14H,1-13H2,(H,19,23)(H,24,25).
What are the key properties of 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid?
6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid has a molecular weight of 356.44 g/mol, XLogP of 2.50, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]hexanoic acid is sourced from PubChem (CID 123238569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).