2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide

C28H26F5N3O5 — CID 134278768

About 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide

2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide (PubChem CID 134278768) has the molecular formula C28H26F5N3O5 and a molecular weight of 579.52 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide
• PubChem CID: 134278768
• Molecular Formula: C28H26F5N3O5
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.18
• IUPAC Name: 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide
• SMILES: COc1cc(C(=O)N2CC[C@H](NC(=O)c3ccccc3OC(F)F)[C@@H](c3ccc(C(F)(F)F)cc3)C2)cnc1OC
• InChI: InChI=1S/C28H26F5N3O5/c1-39-23-13-17(14-34-25(23)40-2)26(38)36-12-11-21(20(15-36)16-7-9-18(10-8-16)28(31,32)33)35-24(37)19-5-3-4-6-22(19)41-27(29)30/h3-10,13-14,20-21,27H,11-12,15H2,1-2H3,(H,35,37)/t20-,21+/m1/s1
• InChIKey: SJUOJTMJVKCTSF-RTWAWAEBSA-N
• XLogP: 5.15
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide?

The IUPAC name of 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide (CID 134278768) is 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide?

The canonical SMILES for 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide is COc1cc(C(=O)N2CC[C@H](NC(=O)c3ccccc3OC(F)F)[C@@H](c3ccc(C(F)(F)F)cc3)C2)cnc1OC.

What is the InChIKey of 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide?

The InChIKey is SJUOJTMJVKCTSF-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H26F5N3O5/c1-39-23-13-17(14-34-25(23)40-2)26(38)36-12-11-21(20(15-36)16-7-9-18(10-8-16)28(31,32)33)35-24(37)19-5-3-4-6-22(19)41-27(29)30/h3-10,13-14,20-21,27H,11-12,15H2,1-2H3,(H,35,37)/t20-,21+/m1/s1.

What are the key properties of 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide?

2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide has a molecular weight of 579.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 134278768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).