2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide

C16H16ClFN4O2 — CID 146136529

IUPAC2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide
SMILESCn1cc([C@@H]2NC(=O)CC[C@H]2NC(=O)c2cccc(F)c2Cl)cn1
InChIInChI=1S/C16H16ClFN4O2/c1-22-8-9(7-19-22)15-12(5-6-13(23)21-15)20-16(24)10-3-2-4-11(18)14(10)17/h2-4,7-8,12,15H,5-6H2,1H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1
InChIKeyXZHQSAKTMFXBEJ-DOMZBBRYSA-N
MW350.78 g/mol
LogP1.96
Rot. Bonds3

About 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide

2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide (PubChem CID 146136529) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide
PubChem CID146136529
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Name2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide
SMILESCn1cc([C@@H]2NC(=O)CC[C@H]2NC(=O)c2cccc(F)c2Cl)cn1
InChIInChI=1S/C16H16ClFN4O2/c1-22-8-9(7-19-22)15-12(5-6-13(23)21-15)20-16(24)10-3-2-4-11(18)14(10)17/h2-4,7-8,12,15H,5-6H2,1H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1
InChIKeyXZHQSAKTMFXBEJ-DOMZBBRYSA-N
XLogP1.96
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide?
The IUPAC name of 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide (CID 146136529) is 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide is Cn1cc([C@@H]2NC(=O)CC[C@H]2NC(=O)c2cccc(F)c2Cl)cn1.
What is the InChIKey of 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide?
The InChIKey is XZHQSAKTMFXBEJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-22-8-9(7-19-22)15-12(5-6-13(23)21-15)20-16(24)10-3-2-4-11(18)14(10)17/h2-4,7-8,12,15H,5-6H2,1H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1.
What are the key properties of 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide?
2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide has a molecular weight of 350.78 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-N-[(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]benzamide is sourced from PubChem (CID 146136529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).