[(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C14H23FN4O2 — CID 138705977

IUPAC[(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCCC(C)(C)O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C14H23FN4O2/c1-4-6-14(2,3)21-11-5-7-19(8-10(11)15)13(20)12-16-9-17-18-12/h9-11H,4-8H2,1-3H3,(H,16,17,18)/t10-,11+/m1/s1
InChIKeyGQSHNVHZNSSOQC-MNOVXSKESA-N
MW298.36 g/mol
LogP1.95
Rot. Bonds5

About [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 138705977) has the molecular formula C14H23FN4O2 and a molecular weight of 298.36 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID138705977
Molecular FormulaC14H23FN4O2
Molecular Weight298.36 g/mol
Exact Mass298.18
IUPAC Name[(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCCC(C)(C)O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F
InChIInChI=1S/C14H23FN4O2/c1-4-6-14(2,3)21-11-5-7-19(8-10(11)15)13(20)12-16-9-17-18-12/h9-11H,4-8H2,1-3H3,(H,16,17,18)/t10-,11+/m1/s1
InChIKeyGQSHNVHZNSSOQC-MNOVXSKESA-N
XLogP1.95
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 138705977) is [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CCCC(C)(C)O[C@H]1CCN(C(=O)c2ncn[nH]2)C[C@H]1F.
What is the InChIKey of [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is GQSHNVHZNSSOQC-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23FN4O2/c1-4-6-14(2,3)21-11-5-7-19(8-10(11)15)13(20)12-16-9-17-18-12/h9-11H,4-8H2,1-3H3,(H,16,17,18)/t10-,11+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 298.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-(2-methylpentan-2-yloxy)piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 138705977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).