5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

C19H21F2N3O2 — CID 95476499

About 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 95476499) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
• PubChem CID: 95476499
• Molecular Formula: C19H21F2N3O2
• Molecular Weight: 361.39 g/mol
• Exact Mass: 361.16
• IUPAC Name: 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
• SMILES: Cc1ncc(C(=O)N2CCC[C@H](CCc3ccc(F)c(F)c3)C2)c(=O)[nH]1
• InChI: InChI=1S/C19H21F2N3O2/c1-12-22-10-15(18(25)23-12)19(26)24-8-2-3-14(11-24)5-4-13-6-7-16(20)17(21)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H,22,23,25)/t14-/m1/s1
• InChIKey: QEFJMUPACIGMAY-CQSZACIVSA-N
• XLogP: 2.84
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.39
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?

The IUPAC name of 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 95476499) is 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2CCC[C@H](CCc3ccc(F)c(F)c3)C2)c(=O)[nH]1.

What is the InChIKey of 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?

The InChIKey is QEFJMUPACIGMAY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-12-22-10-15(18(25)23-12)19(26)24-8-2-3-14(11-24)5-4-13-6-7-16(20)17(21)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H,22,23,25)/t14-/m1/s1.

What are the key properties of 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?

5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 361.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 95476499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).