N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide

C13H18F3N5O2 — CID 129345735

IUPACN-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(C(=O)CCn2ccnn2)C1
InChIInChI=1S/C13H18F3N5O2/c1-9(22)18-10-2-3-11(13(14,15)16)21(8-10)12(23)4-6-20-7-5-17-19-20/h5,7,10-11H,2-4,6,8H2,1H3,(H,18,22)/t10-,11-/m0/s1
InChIKeyQTTZINQGYRCKPP-QWRGUYRKSA-N
MW333.31 g/mol
LogP0.73
Rot. Bonds4

About N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide

N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide (PubChem CID 129345735) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
PubChem CID129345735
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC NameN-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(C(=O)CCn2ccnn2)C1
InChIInChI=1S/C13H18F3N5O2/c1-9(22)18-10-2-3-11(13(14,15)16)21(8-10)12(23)4-6-20-7-5-17-19-20/h5,7,10-11H,2-4,6,8H2,1H3,(H,18,22)/t10-,11-/m0/s1
InChIKeyQTTZINQGYRCKPP-QWRGUYRKSA-N
XLogP0.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide (CID 129345735) is N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide is CC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(C(=O)CCn2ccnn2)C1.
What is the InChIKey of N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The InChIKey is QTTZINQGYRCKPP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-9(22)18-10-2-3-11(13(14,15)16)21(8-10)12(23)4-6-20-7-5-17-19-20/h5,7,10-11H,2-4,6,8H2,1H3,(H,18,22)/t10-,11-/m0/s1.
What are the key properties of N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide?
N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide has a molecular weight of 333.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-1-[3-(triazol-1-yl)propanoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 129345735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).