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

C26H32FN5O2 — CID 58861862

IUPACN-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1
InChIInChI=1S/C26H32FN5O2/c1-34-18-26(33)29-24(21-5-3-2-4-6-21)13-16-31-14-11-23(12-15-31)32-19-28-25(30-32)17-20-7-9-22(27)10-8-20/h2-10,19,23-24H,11-18H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyYBSQQBKTQPXQKO-DEOSSOPVSA-N
MW465.57 g/mol
LogP3.54
Rot. Bonds10

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

N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide (PubChem CID 58861862) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide
PubChem CID58861862
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC NameN-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1
InChIInChI=1S/C26H32FN5O2/c1-34-18-26(33)29-24(21-5-3-2-4-6-21)13-16-31-14-11-23(12-15-31)32-19-28-25(30-32)17-20-7-9-22(27)10-8-20/h2-10,19,23-24H,11-18H2,1H3,(H,29,33)/t24-/m0/s1
InChIKeyYBSQQBKTQPXQKO-DEOSSOPVSA-N
XLogP3.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide?
The IUPAC name of N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide (CID 58861862) is N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide?
The canonical SMILES for N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide is COCC(=O)N[C@@H](CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide?
The InChIKey is YBSQQBKTQPXQKO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-34-18-26(33)29-24(21-5-3-2-4-6-21)13-16-31-14-11-23(12-15-31)32-19-28-25(30-32)17-20-7-9-22(27)10-8-20/h2-10,19,23-24H,11-18H2,1H3,(H,29,33)/t24-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide?
N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide has a molecular weight of 465.57 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 58861862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).