4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide

C21H26FN5O2 — CID 120922352

About 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide

4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide (PubChem CID 120922352) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
• PubChem CID: 120922352
• Molecular Formula: C21H26FN5O2
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.21
• IUPAC Name: 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
• SMILES: Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cn1
• InChI: InChI=1S/C21H26FN5O2/c1-26-13-15(10-24-26)18-11-23-12-19(18)21(29)27-8-6-17(7-9-27)25-20(28)14-2-4-16(22)5-3-14/h2-5,10,13,17-19,23H,6-9,11-12H2,1H3,(H,25,28)/t18-,19+/m1/s1
• InChIKey: PZOBYWBICYQVKZ-MOPGFXCFSA-N
• XLogP: 1.28
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide (CID 120922352) is 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cn1.

What is the InChIKey of 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide?

The InChIKey is PZOBYWBICYQVKZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-26-13-15(10-24-26)18-11-23-12-19(18)21(29)27-8-6-17(7-9-27)25-20(28)14-2-4-16(22)5-3-14/h2-5,10,13,17-19,23H,6-9,11-12H2,1H3,(H,25,28)/t18-,19+/m1/s1.

What are the key properties of 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide?

4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide has a molecular weight of 399.47 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 120922352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).