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

C10H14F2N4O2 — CID 129270831

IUPAC[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCO[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C10H14F2N4O2/c1-2-18-7-3-4-16(5-10(7,11)12)9(17)8-13-6-14-15-8/h6-7H,2-5H2,1H3,(H,13,14,15)/t7-/m0/s1
InChIKeyCUXQRWYXMCCZEB-ZETCQYMHSA-N
MW260.24 g/mol
LogP0.69
Rot. Bonds3

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

[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 129270831) has the molecular formula C10H14F2N4O2 and a molecular weight of 260.24 g/mol. Its IUPAC name is [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID129270831
Molecular FormulaC10H14F2N4O2
Molecular Weight260.24 g/mol
Exact Mass260.11
IUPAC Name[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCO[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C10H14F2N4O2/c1-2-18-7-3-4-16(5-10(7,11)12)9(17)8-13-6-14-15-8/h6-7H,2-5H2,1H3,(H,13,14,15)/t7-/m0/s1
InChIKeyCUXQRWYXMCCZEB-ZETCQYMHSA-N
XLogP0.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 129270831) is [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CCO[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F.
What is the InChIKey of [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is CUXQRWYXMCCZEB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14F2N4O2/c1-2-18-7-3-4-16(5-10(7,11)12)9(17)8-13-6-14-15-8/h6-7H,2-5H2,1H3,(H,13,14,15)/t7-/m0/s1.
What are the key properties of [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 260.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-ethoxy-3,3-difluoropiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 129270831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).