N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide

C15H18FN5O2 — CID 97349545

IUPACN-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1cn[nH]c1=O)N[C@H]1CCCN(c2cccc(F)c2)C1
InChIInChI=1S/C15H18FN5O2/c16-11-3-1-5-13(7-11)20-6-2-4-12(8-20)18-14(22)9-21-10-17-19-15(21)23/h1,3,5,7,10,12H,2,4,6,8-9H2,(H,18,22)(H,19,23)/t12-/m0/s1
InChIKeyZMMQVPTYDOSNKV-LBPRGKRZSA-N
MW319.34 g/mol
LogP0.50
Rot. Bonds4

About N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide

N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 97349545) has the molecular formula C15H18FN5O2 and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID97349545
Molecular FormulaC15H18FN5O2
Molecular Weight319.34 g/mol
Exact Mass319.14
IUPAC NameN-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1cn[nH]c1=O)N[C@H]1CCCN(c2cccc(F)c2)C1
InChIInChI=1S/C15H18FN5O2/c16-11-3-1-5-13(7-11)20-6-2-4-12(8-20)18-14(22)9-21-10-17-19-15(21)23/h1,3,5,7,10,12H,2,4,6,8-9H2,(H,18,22)(H,19,23)/t12-/m0/s1
InChIKeyZMMQVPTYDOSNKV-LBPRGKRZSA-N
XLogP0.50
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide (CID 97349545) is N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide is O=C(Cn1cn[nH]c1=O)N[C@H]1CCCN(c2cccc(F)c2)C1.
What is the InChIKey of N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is ZMMQVPTYDOSNKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18FN5O2/c16-11-3-1-5-13(7-11)20-6-2-4-12(8-20)18-14(22)9-21-10-17-19-15(21)23/h1,3,5,7,10,12H,2,4,6,8-9H2,(H,18,22)(H,19,23)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide?
N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 319.34 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-fluorophenyl)piperidin-3-yl]-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 97349545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).