2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide

C27H34FN5O2 — CID 58861880

IUPAC2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide
SMILESCCOCC(=O)N[C@@H](CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1
InChIInChI=1S/C27H34FN5O2/c1-2-35-19-27(34)30-25(22-6-4-3-5-7-22)14-17-32-15-12-24(13-16-32)33-20-29-26(31-33)18-21-8-10-23(28)11-9-21/h3-11,20,24-25H,2,12-19H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyVWOXERIAWBOWGG-VWLOTQADSA-N
MW479.60 g/mol
LogP3.93
Rot. Bonds11

About 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide

2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide (PubChem CID 58861880) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide
PubChem CID58861880
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide
SMILESCCOCC(=O)N[C@@H](CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1
InChIInChI=1S/C27H34FN5O2/c1-2-35-19-27(34)30-25(22-6-4-3-5-7-22)14-17-32-15-12-24(13-16-32)33-20-29-26(31-33)18-21-8-10-23(28)11-9-21/h3-11,20,24-25H,2,12-19H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyVWOXERIAWBOWGG-VWLOTQADSA-N
XLogP3.93
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide 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 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?
The IUPAC name of 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide (CID 58861880) is 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide.
What is the SMILES notation for 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?
The canonical SMILES for 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide is CCOCC(=O)N[C@@H](CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1.
What is the InChIKey of 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?
The InChIKey is VWOXERIAWBOWGG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-2-35-19-27(34)30-25(22-6-4-3-5-7-22)14-17-32-15-12-24(13-16-32)33-20-29-26(31-33)18-21-8-10-23(28)11-9-21/h3-11,20,24-25H,2,12-19H2,1H3,(H,30,34)/t25-/m0/s1.
What are the key properties of 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?
2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide has a molecular weight of 479.60 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 58861880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).