3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one

C24H34FN5O2 — CID 123230205

IUPAC3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one
SMILESCCC(Cn1nncc1CCCNC1CCCNC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H34FN5O2/c1-2-18(19-9-10-21(25)23(13-19)32-16-17-7-8-17)15-30-20(14-28-29-30)5-3-11-26-22-6-4-12-27-24(22)31/h9-10,13-14,17-18,22,26H,2-8,11-12,15-16H2,1H3,(H,27,31)
InChIKeyPGKOYHHVZYXFQL-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.20
Rot. Bonds12

About 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one

3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one (PubChem CID 123230205) has the molecular formula C24H34FN5O2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one.

Molecular Properties

Compound Name3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one
PubChem CID123230205
Molecular FormulaC24H34FN5O2
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC Name3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one
SMILESCCC(Cn1nncc1CCCNC1CCCNC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H34FN5O2/c1-2-18(19-9-10-21(25)23(13-19)32-16-17-7-8-17)15-30-20(14-28-29-30)5-3-11-26-22-6-4-12-27-24(22)31/h9-10,13-14,17-18,22,26H,2-8,11-12,15-16H2,1H3,(H,27,31)
InChIKeyPGKOYHHVZYXFQL-UHFFFAOYSA-N
XLogP3.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one?
The IUPAC name of 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one (CID 123230205) is 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one.
What is the SMILES notation for 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one?
The canonical SMILES for 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one is CCC(Cn1nncc1CCCNC1CCCNC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one?
The InChIKey is PGKOYHHVZYXFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O2/c1-2-18(19-9-10-21(25)23(13-19)32-16-17-7-8-17)15-30-20(14-28-29-30)5-3-11-26-22-6-4-12-27-24(22)31/h9-10,13-14,17-18,22,26H,2-8,11-12,15-16H2,1H3,(H,27,31).
What are the key properties of 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one?
3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one has a molecular weight of 443.57 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]propylamino]piperidin-2-one is sourced from PubChem (CID 123230205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).