2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid

C33H33F8N3O4S — CID 170757737

About 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid

2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid (PubChem CID 170757737) has the molecular formula C33H33F8N3O4S and a molecular weight of 719.69 g/mol. Its IUPAC name is 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid
• PubChem CID: 170757737
• Molecular Formula: C33H33F8N3O4S
• Molecular Weight: 719.69 g/mol
• Exact Mass: 719.21
• IUPAC Name: 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid
• SMILES: CC(C)(C(=O)N1CC2(C1)CN(c1cc(F)c(F)c3ncsc13)C[C@H]2COCc1c(F)ccc(C2CCC(F)(F)CC2)c1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C33H33F8N3O4S/c1-30(2,33(39,40)41)29(47)44-14-31(15-44)13-43(23-9-22(35)25(36)26-27(23)49-16-42-26)10-18(31)11-48-12-20-21(34)4-3-19(24(20)28(45)46)17-5-7-32(37,38)8-6-17/h3-4,9,16-18H,5-8,10-15H2,1-2H3,(H,45,46)/t18-/m0/s1
• InChIKey: DPZZRPUOVMUNRJ-SFHVURJKSA-N
• XLogP: 7.77
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.69
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid?

The IUPAC name of 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid (CID 170757737) is 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid.

What is the SMILES notation for 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid?

The canonical SMILES for 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid is CC(C)(C(=O)N1CC2(C1)CN(c1cc(F)c(F)c3ncsc13)C[C@H]2COCc1c(F)ccc(C2CCC(F)(F)CC2)c1C(=O)O)C(F)(F)F.

What is the InChIKey of 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid?

The InChIKey is DPZZRPUOVMUNRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C33H33F8N3O4S/c1-30(2,33(39,40)41)29(47)44-14-31(15-44)13-43(23-9-22(35)25(36)26-27(23)49-16-42-26)10-18(31)11-48-12-20-21(34)4-3-19(24(20)28(45)46)17-5-7-32(37,38)8-6-17/h3-4,9,16-18H,5-8,10-15H2,1-2H3,(H,45,46)/t18-/m0/s1.

What are the key properties of 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid?

2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid has a molecular weight of 719.69 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5S)-7-(4,5-difluoro-1,3-benzothiazol-7-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-(4,4-difluorocyclohexyl)-3-fluorobenzoic acid is sourced from PubChem (CID 170757737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).