3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C28H29F4N3O4 — CID 139302032

About 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 139302032) has the molecular formula C28H29F4N3O4 and a molecular weight of 547.55 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
• PubChem CID: 139302032
• Molecular Formula: C28H29F4N3O4
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.21
• IUPAC Name: 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CC[C@@H]3CC(C(=O)N3CCOCC3)C4)c2)ccc1F
• InChI: InChI=1S/C28H29F4N3O4/c1-16-12-19(3-7-23(16)29)33-25(36)17-2-6-24(30)22(15-17)28(31,32)27(38)35-20-4-5-21(35)14-18(13-20)26(37)34-8-10-39-11-9-34/h2-3,6-7,12,15,18,20-21H,4-5,8-11,13-14H2,1H3,(H,33,36)/t18?,20-,21?/m1/s1
• InChIKey: YPQHKSUOMMWHNL-VEDCXYSMSA-N
• XLogP: 4.25
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The IUPAC name of 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 139302032) is 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

What is the SMILES notation for 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The canonical SMILES for 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3C4CC[C@@H]3CC(C(=O)N3CCOCC3)C4)c2)ccc1F.

What is the InChIKey of 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The InChIKey is YPQHKSUOMMWHNL-VEDCXYSMSA-N. The full InChI is InChI=1S/C28H29F4N3O4/c1-16-12-19(3-7-23(16)29)33-25(36)17-2-6-24(30)22(15-17)28(31,32)27(38)35-20-4-5-21(35)14-18(13-20)26(37)34-8-10-39-11-9-34/h2-3,6-7,12,15,18,20-21H,4-5,8-11,13-14H2,1H3,(H,33,36)/t18?,20-,21?/m1/s1.

What are the key properties of 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 547.55 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 139302032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).