2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide

C17H18F2N4O2 — CID 146130848

IUPAC2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide
SMILESO=C1CC[C@@H](NC(=O)c2ccnn2CC(F)F)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H18F2N4O2/c18-14(19)10-23-13(8-9-20-23)17(25)21-12-6-7-15(24)22-16(12)11-4-2-1-3-5-11/h1-5,8-9,12,14,16H,6-7,10H2,(H,21,25)(H,22,24)/t12-,16+/m1/s1
InChIKeyVMYSOJIORUWGBF-WBMJQRKESA-N
MW348.35 g/mol
LogP1.90
Rot. Bonds5

About 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide

2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide (PubChem CID 146130848) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide
PubChem CID146130848
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide
SMILESO=C1CC[C@@H](NC(=O)c2ccnn2CC(F)F)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H18F2N4O2/c18-14(19)10-23-13(8-9-20-23)17(25)21-12-6-7-15(24)22-16(12)11-4-2-1-3-5-11/h1-5,8-9,12,14,16H,6-7,10H2,(H,21,25)(H,22,24)/t12-,16+/m1/s1
InChIKeyVMYSOJIORUWGBF-WBMJQRKESA-N
XLogP1.90
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide (CID 146130848) is 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide is O=C1CC[C@@H](NC(=O)c2ccnn2CC(F)F)[C@H](c2ccccc2)N1.
What is the InChIKey of 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is VMYSOJIORUWGBF-WBMJQRKESA-N. The full InChI is InChI=1S/C17H18F2N4O2/c18-14(19)10-23-13(8-9-20-23)17(25)21-12-6-7-15(24)22-16(12)11-4-2-1-3-5-11/h1-5,8-9,12,14,16H,6-7,10H2,(H,21,25)(H,22,24)/t12-,16+/m1/s1.
What are the key properties of 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide?
2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 348.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-N-[(2S,3R)-6-oxo-2-phenylpiperidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 146130848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).