3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione

C26H36FN5O3 — CID 90277853

IUPAC3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
SMILESCC[C@@H](Cn1nncc1CCCCNC1(C)CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C26H36FN5O3/c1-3-19(20-9-10-22(27)23(14-20)35-17-18-7-8-18)16-32-21(15-29-31-32)6-4-5-13-28-26(2)12-11-24(33)30-25(26)34/h9-10,14-15,18-19,28H,3-8,11-13,16-17H2,1-2H3,(H,30,33,34)/t19-,26?/m0/s1
InChIKeyZNKXKEJPUULBMI-SXMXNQBWSA-N
MW485.60 g/mol
LogP3.51
Rot. Bonds13

About 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione

3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione (PubChem CID 90277853) has the molecular formula C26H36FN5O3 and a molecular weight of 485.60 g/mol. Its IUPAC name is 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
PubChem CID90277853
Molecular FormulaC26H36FN5O3
Molecular Weight485.60 g/mol
Exact Mass485.28
IUPAC Name3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione
SMILESCC[C@@H](Cn1nncc1CCCCNC1(C)CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C26H36FN5O3/c1-3-19(20-9-10-22(27)23(14-20)35-17-18-7-8-18)16-32-21(15-29-31-32)6-4-5-13-28-26(2)12-11-24(33)30-25(26)34/h9-10,14-15,18-19,28H,3-8,11-13,16-17H2,1-2H3,(H,30,33,34)/t19-,26?/m0/s1
InChIKeyZNKXKEJPUULBMI-SXMXNQBWSA-N
XLogP3.51
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione (CID 90277853) is 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione is CC[C@@H](Cn1nncc1CCCCNC1(C)CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione?
The InChIKey is ZNKXKEJPUULBMI-SXMXNQBWSA-N. The full InChI is InChI=1S/C26H36FN5O3/c1-3-19(20-9-10-22(27)23(14-20)35-17-18-7-8-18)16-32-21(15-29-31-32)6-4-5-13-28-26(2)12-11-24(33)30-25(26)34/h9-10,14-15,18-19,28H,3-8,11-13,16-17H2,1-2H3,(H,30,33,34)/t19-,26?/m0/s1.
What are the key properties of 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione?
3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione has a molecular weight of 485.60 g/mol, XLogP of 3.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]triazol-4-yl]butylamino]-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 90277853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).