2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide

C31H33F4N5O2 — CID 171473909

About 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide

2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide (PubChem CID 171473909) has the molecular formula C31H33F4N5O2 and a molecular weight of 583.63 g/mol. Its IUPAC name is 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide
• PubChem CID: 171473909
• Molecular Formula: C31H33F4N5O2
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.26
• IUPAC Name: 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide
• SMILES: O=C(CC12CC(F)(C1)C2)N(CC12CCC(c3noc(C4(C(F)(F)F)CC4)n3)(CC1)CC2)c1cccc(-c2cn[nH]c2)c1
• InChI: InChI=1S/C31H33F4N5O2/c32-29-16-27(17-29,18-29)13-23(41)40(22-3-1-2-20(12-22)21-14-36-37-15-21)19-26-4-7-28(8-5-26,9-6-26)24-38-25(42-39-24)30(10-11-30)31(33,34)35/h1-3,12,14-15H,4-11,13,16-19H2,(H,36,37)
• InChIKey: RODWBPDTYWDFHH-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 87.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide?

The IUPAC name of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide (CID 171473909) is 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide.

What is the SMILES notation for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide?

The canonical SMILES for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide is O=C(CC12CC(F)(C1)C2)N(CC12CCC(c3noc(C4(C(F)(F)F)CC4)n3)(CC1)CC2)c1cccc(-c2cn[nH]c2)c1.

What is the InChIKey of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide?

The InChIKey is RODWBPDTYWDFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N5O2/c32-29-16-27(17-29,18-29)13-23(41)40(22-3-1-2-20(12-22)21-14-36-37-15-21)19-26-4-7-28(8-5-26,9-6-26)24-38-25(42-39-24)30(10-11-30)31(33,34)35/h1-3,12,14-15H,4-11,13,16-19H2,(H,36,37).

What are the key properties of 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide?

2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide has a molecular weight of 583.63 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(1H-pyrazol-4-yl)phenyl]-N-[[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]acetamide is sourced from PubChem (CID 171473909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).