3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C31H36F3N5O2 — CID 165155774

About 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 165155774) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 165155774
• Molecular Formula: C31H36F3N5O2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.28
• IUPAC Name: 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)CC3)c(C(F)(F)F)c2)cc1C12CC(c3cnc(N)o3)(C1)C2
• InChI: InChI=1S/C31H36F3N5O2/c1-19-4-5-20(12-24(19)29-16-30(17-29,18-29)26-14-36-28(35)41-26)27(40)37-22-7-6-21(25(13-22)31(32,33)34)15-39-10-8-23(9-11-39)38(2)3/h4-7,12-14,23H,8-11,15-18H2,1-3H3,(H2,35,36)(H,37,40)
• InChIKey: VMRRHKMTRYLBCS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 87.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 165155774) is 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCC(N(C)C)CC3)c(C(F)(F)F)c2)cc1C12CC(c3cnc(N)o3)(C1)C2.

What is the InChIKey of 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is VMRRHKMTRYLBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-19-4-5-20(12-24(19)29-16-30(17-29,18-29)26-14-36-28(35)41-26)27(40)37-22-7-6-21(25(13-22)31(32,33)34)15-39-10-8-23(9-11-39)38(2)3/h4-7,12-14,23H,8-11,15-18H2,1-3H3,(H2,35,36)(H,37,40).

What are the key properties of 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 567.66 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-amino-1,3-oxazol-5-yl)-1-bicyclo[1.1.1]pentanyl]-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 165155774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).