tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H36F4N4O6S2 — CID 59703708

About tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 59703708) has the molecular formula C31H36F4N4O6S2 and a molecular weight of 700.78 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 59703708
• Molecular Formula: C31H36F4N4O6S2
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.20
• IUPAC Name: tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)OC(C)(C)C)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2F)cc1
• InChI: InChI=1S/C31H36F4N4O6S2/c1-6-7-20-8-10-21(11-9-20)17-36-27(40)24-18-38(29-37-19(2)26(46-29)28(41)45-30(3,4)5)14-15-39(24)47(42,43)25-13-12-22(16-23(25)32)44-31(33,34)35/h8-13,16,24H,6-7,14-15,17-18H2,1-5H3,(H,36,40)/t24-/m1/s1
• InChIKey: ZMFOXQSMGQDMNN-XMMPIXPASA-N
• XLogP: 5.59
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 59703708) is tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)OC(C)(C)C)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2F)cc1.

What is the InChIKey of tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is ZMFOXQSMGQDMNN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36F4N4O6S2/c1-6-7-20-8-10-21(11-9-20)17-36-27(40)24-18-38(29-37-19(2)26(46-29)28(41)45-30(3,4)5)14-15-39(24)47(42,43)25-13-12-22(16-23(25)32)44-31(33,34)35/h8-13,16,24H,6-7,14-15,17-18H2,1-5H3,(H,36,40)/t24-/m1/s1.

What are the key properties of tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 700.78 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3R)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59703708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).