3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

C26H28F3N5O2S — CID 121397314

About 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (PubChem CID 121397314) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• PubChem CID: 121397314
• Molecular Formula: C26H28F3N5O2S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.19
• IUPAC Name: 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
• SMILES: Cc1cnc(-c2cc(OC3C[C@H]4CC[C@@H](C3)N4C)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C26H28F3N5O2S/c1-14-11-30-24(37-14)17-6-16(7-21(8-17)36-22-9-19-4-5-20(10-22)34(19)3)23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29/h6-8,11-13,15,19-20,22H,4-5,9-10H2,1-3H3,(H,33,35)/t15-,19-,20+,22?/m1/s1
• InChIKey: BLUSEIUVKSVVTE-DIFNGMHWSA-N
• XLogP: 5.42
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The IUPAC name of 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide (CID 121397314) is 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is Cc1cnc(-c2cc(OC3C[C@H]4CC[C@@H](C3)N4C)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

The InChIKey is BLUSEIUVKSVVTE-DIFNGMHWSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-14-11-30-24(37-14)17-6-16(7-21(8-17)36-22-9-19-4-5-20(10-22)34(19)3)23(35)33-15(2)18-12-31-25(32-13-18)26(27,28)29/h6-8,11-13,15,19-20,22H,4-5,9-10H2,1-3H3,(H,33,35)/t15-,19-,20+,22?/m1/s1.

What are the key properties of 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide?

3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 531.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 121397314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).