(3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide

C23H28FN3O3 — CID 95094017

About (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide

(3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide (PubChem CID 95094017) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
• PubChem CID: 95094017
• Molecular Formula: C23H28FN3O3
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.21
• IUPAC Name: (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
• SMILES: COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Nc3cccc(F)c3)C2)cc1
• InChI: InChI=1S/C23H28FN3O3/c1-30-21-10-7-17(8-11-21)15-25-22(28)12-9-18-4-3-13-27(16-18)23(29)26-20-6-2-5-19(24)14-20/h2,5-8,10-11,14,18H,3-4,9,12-13,15-16H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1
• InChIKey: ATQFCVGQWMJRGK-SFHVURJKSA-N
• XLogP: 4.17
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide?

The IUPAC name of (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide (CID 95094017) is (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide.

What is the SMILES notation for (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide?

The canonical SMILES for (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide is COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Nc3cccc(F)c3)C2)cc1.

What is the InChIKey of (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide?

The InChIKey is ATQFCVGQWMJRGK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-30-21-10-7-17(8-11-21)15-25-22(28)12-9-18-4-3-13-27(16-18)23(29)26-20-6-2-5-19(24)14-20/h2,5-8,10-11,14,18H,3-4,9,12-13,15-16H2,1H3,(H,25,28)(H,26,29)/t18-/m0/s1.

What are the key properties of (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide?

(3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide has a molecular weight of 413.49 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide is sourced from PubChem (CID 95094017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).