3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione

C25H33FN4O4 — CID 118863570

IUPAC3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione
SMILESCCC(O)(Cn1nncc1CCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C25H33FN4O4/c1-2-25(33,19-10-11-21(26)22(13-19)34-15-17-7-8-17)16-30-20(14-27-29-30)6-4-3-5-18-9-12-23(31)28-24(18)32/h10-11,13-14,17-18,33H,2-9,12,15-16H2,1H3,(H,28,31,32)
InChIKeyHGYZVNOEVHZWGR-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.27
Rot. Bonds12

About 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione

3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione (PubChem CID 118863570) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione
PubChem CID118863570
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Name3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione
SMILESCCC(O)(Cn1nncc1CCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C25H33FN4O4/c1-2-25(33,19-10-11-21(26)22(13-19)34-15-17-7-8-17)16-30-20(14-27-29-30)6-4-3-5-18-9-12-23(31)28-24(18)32/h10-11,13-14,17-18,33H,2-9,12,15-16H2,1H3,(H,28,31,32)
InChIKeyHGYZVNOEVHZWGR-UHFFFAOYSA-N
XLogP3.27
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118863567
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
CID 90273490
2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-(5-propyltriazol-1-yl)butan-2-ol
CID 134374561
2-[5-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]pentyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 148764976
4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid
CID 139460725
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
CID 134558234
2-(4-bromobutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one;bis(2-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one);ethynyl(trimethyl)silane;2-hex-5-ynyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 157349031
3-[5-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfonylpentyl]piperidine-2,6-dione
CID 147666390
1-[4-[3-[(2S)-2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-hydroxybutyl]triazol-4-yl]butyl]imidazolidine-2,4-dione
CID 153312122
3-[3-[3-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]methyl]triazol-4-yl]propylamino]piperidine-2,6-dione
CID 139460601
(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
CID 70910105
3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
CID 145227308

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione (CID 118863570) is 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione is CCC(O)(Cn1nncc1CCCCC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione?
The InChIKey is HGYZVNOEVHZWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-2-25(33,19-10-11-21(26)22(13-19)34-15-17-7-8-17)16-30-20(14-27-29-30)6-4-3-5-18-9-12-23(31)28-24(18)32/h10-11,13-14,17-18,33H,2-9,12,15-16H2,1H3,(H,28,31,32).
What are the key properties of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione?
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione has a molecular weight of 472.56 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]piperidine-2,6-dione is sourced from PubChem (CID 118863570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).