2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide

C32H31F3N4O5S2 — CID 171767510

About 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide

2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide (PubChem CID 171767510) has the molecular formula C32H31F3N4O5S2 and a molecular weight of 672.75 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide
• PubChem CID: 171767510
• Molecular Formula: C32H31F3N4O5S2
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.17
• IUPAC Name: 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide
• SMILES: COc1ccc(COc2c(F)cc(C(=O)NCC34CCC(c5nc(-c6ccnc(S(C)(=O)=O)n6)cs5)(CC3)CC4)c(F)c2F)cc1
• InChI: InChI=1S/C32H31F3N4O5S2/c1-43-20-5-3-19(4-6-20)16-44-27-22(33)15-21(25(34)26(27)35)28(40)37-18-31-8-11-32(12-9-31,13-10-31)29-38-24(17-45-29)23-7-14-36-30(39-23)46(2,41)42/h3-7,14-15,17H,8-13,16,18H2,1-2H3,(H,37,40)
• InChIKey: UQZJWDAIESCSBX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide?

The IUPAC name of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide (CID 171767510) is 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide.

What is the SMILES notation for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide?

The canonical SMILES for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide is COc1ccc(COc2c(F)cc(C(=O)NCC34CCC(c5nc(-c6ccnc(S(C)(=O)=O)n6)cs5)(CC3)CC4)c(F)c2F)cc1.

What is the InChIKey of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide?

The InChIKey is UQZJWDAIESCSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5S2/c1-43-20-5-3-19(4-6-20)16-44-27-22(33)15-21(25(34)26(27)35)28(40)37-18-31-8-11-32(12-9-31,13-10-31)29-38-24(17-45-29)23-7-14-36-30(39-23)46(2,41)42/h3-7,14-15,17H,8-13,16,18H2,1-2H3,(H,37,40).

What are the key properties of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide?

2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide has a molecular weight of 672.75 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[4-(2-methylsulfonylpyrimidin-4-yl)-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide is sourced from PubChem (CID 171767510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).