N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide

C22H27F2N3O2 — CID 92611083

About N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide

N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide (PubChem CID 92611083) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide.

Molecular Properties

• Compound Name: N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide
• PubChem CID: 92611083
• Molecular Formula: C22H27F2N3O2
• Molecular Weight: 403.47 g/mol
• Exact Mass: 403.21
• IUPAC Name: N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide
• SMILES: COCCC(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1
• InChI: InChI=1S/C22H27F2N3O2/c1-29-13-10-20(28)26-22(19-9-2-3-11-25-19)17-7-5-12-27(15-17)14-16-6-4-8-18(23)21(16)24/h2-4,6,8-9,11,17,22H,5,7,10,12-15H2,1H3,(H,26,28)/t17-,22+/m1/s1
• InChIKey: HYCNNXBSAHFYPV-VGSWGCGISA-N
• XLogP: 3.47
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide?

The IUPAC name of N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide (CID 92611083) is N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide.

What is the SMILES notation for N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide?

The canonical SMILES for N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide is COCCC(=O)N[C@H](c1ccccn1)[C@@H]1CCCN(Cc2cccc(F)c2F)C1.

What is the InChIKey of N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide?

The InChIKey is HYCNNXBSAHFYPV-VGSWGCGISA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-29-13-10-20(28)26-22(19-9-2-3-11-25-19)17-7-5-12-27(15-17)14-16-6-4-8-18(23)21(16)24/h2-4,6,8-9,11,17,22H,5,7,10,12-15H2,1H3,(H,26,28)/t17-,22+/m1/s1.

What are the key properties of N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide?

N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide has a molecular weight of 403.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methoxypropanamide is sourced from PubChem (CID 92611083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).