N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide

C27H23F5N4O4 — CID 86292249

About N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide

N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (PubChem CID 86292249) has the molecular formula C27H23F5N4O4 and a molecular weight of 562.50 g/mol. Its IUPAC name is N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 86292249
• Molecular Formula: C27H23F5N4O4
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.16
• IUPAC Name: N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• SMILES: O=C(CN1CC2CCC(C1)O2)Nc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)nc2)ccc1OC(F)(F)F
• InChI: InChI=1S/C27H23F5N4O4/c28-17-7-16(8-18(29)10-17)22-5-2-19(11-33-22)34-26(38)15-1-6-24(40-27(30,31)32)23(9-15)35-25(37)14-36-12-20-3-4-21(13-36)39-20/h1-2,5-11,20-21H,3-4,12-14H2,(H,34,38)(H,35,37)
• InChIKey: XEOZOQLXPLVFIL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (CID 86292249) is N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is O=C(CN1CC2CCC(C1)O2)Nc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)nc2)ccc1OC(F)(F)F.

What is the InChIKey of N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The InChIKey is XEOZOQLXPLVFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O4/c28-17-7-16(8-18(29)10-17)22-5-2-19(11-33-22)34-26(38)15-1-6-24(40-27(30,31)32)23(9-15)35-25(37)14-36-12-20-3-4-21(13-36)39-20/h1-2,5-11,20-21H,3-4,12-14H2,(H,34,38)(H,35,37).

What are the key properties of N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 562.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3,5-difluorophenyl)-3-pyridinyl]-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86292249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).