[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C9H12F2N4O2 — CID 129260771

IUPAC[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCO[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C9H12F2N4O2/c1-17-6-2-3-15(4-9(6,10)11)8(16)7-12-5-13-14-7/h5-6H,2-4H2,1H3,(H,12,13,14)/t6-/m0/s1
InChIKeyWNLQACUQSVUYEC-LURJTMIESA-N
MW246.22 g/mol
LogP0.30
Rot. Bonds2

About [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 129260771) has the molecular formula C9H12F2N4O2 and a molecular weight of 246.22 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID129260771
Molecular FormulaC9H12F2N4O2
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCO[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C9H12F2N4O2/c1-17-6-2-3-15(4-9(6,10)11)8(16)7-12-5-13-14-7/h5-6H,2-4H2,1H3,(H,12,13,14)/t6-/m0/s1
InChIKeyWNLQACUQSVUYEC-LURJTMIESA-N
XLogP0.30
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 129260771) is [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CO[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F.
What is the InChIKey of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is WNLQACUQSVUYEC-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F2N4O2/c1-17-6-2-3-15(4-9(6,10)11)8(16)7-12-5-13-14-7/h5-6H,2-4H2,1H3,(H,12,13,14)/t6-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 246.22 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 129260771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).