methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate

C20H26FN5O3 — CID 26323395

IUPACmethyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(C)C)C2)nn1
InChIInChI=1S/C20H26FN5O3/c1-13(2)25-11-16(26-12-17(23-24-26)20(28)29-3)10-18(25)19(27)22-9-8-14-4-6-15(21)7-5-14/h4-7,12-13,16,18H,8-11H2,1-3H3,(H,22,27)/t16-,18-/m0/s1
InChIKeyGSDXFOSAKXYQJD-WMZOPIPTSA-N
MW403.46 g/mol
LogP1.59
Rot. Bonds7

About methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 26323395) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID26323395
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Namemethyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(C)C)C2)nn1
InChIInChI=1S/C20H26FN5O3/c1-13(2)25-11-16(26-12-17(23-24-26)20(28)29-3)10-18(25)19(27)22-9-8-14-4-6-15(21)7-5-14/h4-7,12-13,16,18H,8-11H2,1-3H3,(H,22,27)/t16-,18-/m0/s1
InChIKeyGSDXFOSAKXYQJD-WMZOPIPTSA-N
XLogP1.59
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate (CID 26323395) is methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C(C)C)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is GSDXFOSAKXYQJD-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H26FN5O3/c1-13(2)25-11-16(26-12-17(23-24-26)20(28)29-3)10-18(25)19(27)22-9-8-14-4-6-15(21)7-5-14/h4-7,12-13,16,18H,8-11H2,1-3H3,(H,22,27)/t16-,18-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 26323395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).