3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one

C27H40FN5O3 — CID 123239021

IUPAC3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one
SMILESCCC(Cn1nncc1CCCCNC1(C)CCC(C)(O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C27H40FN5O3/c1-4-20(21-10-11-23(28)24(15-21)36-18-19-8-9-19)17-33-22(16-30-32-33)7-5-6-14-29-26(2)12-13-27(3,35)31-25(26)34/h10-11,15-16,19-20,29,35H,4-9,12-14,17-18H2,1-3H3,(H,31,34)
InChIKeyFJNOQEJARNFPPE-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.69
Rot. Bonds13

About 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one

3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one (PubChem CID 123239021) has the molecular formula C27H40FN5O3 and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one.

Molecular Properties

Compound Name3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one
PubChem CID123239021
Molecular FormulaC27H40FN5O3
Molecular Weight501.65 g/mol
Exact Mass501.31
IUPAC Name3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one
SMILESCCC(Cn1nncc1CCCCNC1(C)CCC(C)(O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C27H40FN5O3/c1-4-20(21-10-11-23(28)24(15-21)36-18-19-8-9-19)17-33-22(16-30-32-33)7-5-6-14-29-26(2)12-13-27(3,35)31-25(26)34/h10-11,15-16,19-20,29,35H,4-9,12-14,17-18H2,1-3H3,(H,31,34)
InChIKeyFJNOQEJARNFPPE-UHFFFAOYSA-N
XLogP3.69
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.69
H-Bond Donors ≤ 53
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 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one?
The IUPAC name of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one (CID 123239021) is 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one.
What is the SMILES notation for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one?
The canonical SMILES for 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one is CCC(Cn1nncc1CCCCNC1(C)CCC(C)(O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one?
The InChIKey is FJNOQEJARNFPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O3/c1-4-20(21-10-11-23(28)24(15-21)36-18-19-8-9-19)17-33-22(16-30-32-33)7-5-6-14-29-26(2)12-13-27(3,35)31-25(26)34/h10-11,15-16,19-20,29,35H,4-9,12-14,17-18H2,1-3H3,(H,31,34).
What are the key properties of 3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one?
3-[4-[3-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one has a molecular weight of 501.65 g/mol, XLogP of 3.69, 13 rotatable bonds, 3 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]butyl]triazol-4-yl]butylamino]-6-hydroxy-3,6-dimethylpiperidin-2-one is sourced from PubChem (CID 123239021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).