N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C32H28F4N6O2S — CID 58612043

About N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58612043) has the molecular formula C32H28F4N6O2S and a molecular weight of 636.68 g/mol. Its IUPAC name is N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58612043
• Molecular Formula: C32H28F4N6O2S
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.19
• IUPAC Name: N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)n3)cccc2s1
• InChI: InChI=1S/C32H28F4N6O2S/c1-19(21-8-12-24(33)13-9-21)41-14-16-42(17-15-41)30-38-25(22-6-10-23(11-7-22)32(34,35)36)18-28(39-30)44-26-4-3-5-27-29(26)40-31(45-27)37-20(2)43/h3-13,18-19H,14-17H2,1-2H3,(H,37,40,43)/t19-/m1/s1
• InChIKey: ZERKYYMFJQICSN-LJQANCHMSA-N
• XLogP: 7.55
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 58612043) is N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(N4CCN([C@H](C)c5ccc(F)cc5)CC4)n3)cccc2s1.

What is the InChIKey of N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is ZERKYYMFJQICSN-LJQANCHMSA-N. The full InChI is InChI=1S/C32H28F4N6O2S/c1-19(21-8-12-24(33)13-9-21)41-14-16-42(17-15-41)30-38-25(22-6-10-23(11-7-22)32(34,35)36)18-28(39-30)44-26-4-3-5-27-29(26)40-31(45-27)37-20(2)43/h3-13,18-19H,14-17H2,1-2H3,(H,37,40,43)/t19-/m1/s1.

What are the key properties of N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 636.68 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58612043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).