3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide

C16H17F2N5O2 — CID 99616208

IUPAC3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCCC[C@H]1c1ncn[nH]1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2N5O2/c17-11-5-4-10(7-12(11)18)16(25)19-8-14(24)23-6-2-1-3-13(23)15-20-9-21-22-15/h4-5,7,9,13H,1-3,6,8H2,(H,19,25)(H,20,21,22)/t13-/m0/s1
InChIKeyXPGGSDFLXFSWPB-ZDUSSCGKSA-N
MW349.34 g/mol
LogP1.57
Rot. Bonds4

About 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide

3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide (PubChem CID 99616208) has the molecular formula C16H17F2N5O2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide
PubChem CID99616208
Molecular FormulaC16H17F2N5O2
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCCC[C@H]1c1ncn[nH]1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2N5O2/c17-11-5-4-10(7-12(11)18)16(25)19-8-14(24)23-6-2-1-3-13(23)15-20-9-21-22-15/h4-5,7,9,13H,1-3,6,8H2,(H,19,25)(H,20,21,22)/t13-/m0/s1
InChIKeyXPGGSDFLXFSWPB-ZDUSSCGKSA-N
XLogP1.57
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide (CID 99616208) is 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCCC[C@H]1c1ncn[nH]1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide?
The InChIKey is XPGGSDFLXFSWPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17F2N5O2/c17-11-5-4-10(7-12(11)18)16(25)19-8-14(24)23-6-2-1-3-13(23)15-20-9-21-22-15/h4-5,7,9,13H,1-3,6,8H2,(H,19,25)(H,20,21,22)/t13-/m0/s1.
What are the key properties of 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide?
3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide has a molecular weight of 349.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 99616208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).