2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid

C31H29F4NO5S — CID 146553387

About 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid

2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 146553387) has the molecular formula C31H29F4NO5S and a molecular weight of 603.63 g/mol. Its IUPAC name is 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
• PubChem CID: 146553387
• Molecular Formula: C31H29F4NO5S
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
• SMILES: Cc1cc(C)c(CN(Cc2ccc(-c3cc(F)cc(S(=O)(=O)CC(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
• InChI: InChI=1S/C31H29F4NO5S/c1-19-10-20(2)28(21(3)11-19)17-36(16-26-8-9-29(41-26)31(33,34)35)15-22-4-6-23(7-5-22)24-12-25(32)14-27(13-24)42(39,40)18-30(37)38/h4-14H,15-18H2,1-3H3,(H,37,38)
• InChIKey: NUINRNJIXMETJM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?

The IUPAC name of 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid (CID 146553387) is 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid.

What is the SMILES notation for 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?

The canonical SMILES for 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid is Cc1cc(C)c(CN(Cc2ccc(-c3cc(F)cc(S(=O)(=O)CC(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.

What is the InChIKey of 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?

The InChIKey is NUINRNJIXMETJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4NO5S/c1-19-10-20(2)28(21(3)11-19)17-36(16-26-8-9-29(41-26)31(33,34)35)15-22-4-6-23(7-5-22)24-12-25(32)14-27(13-24)42(39,40)18-30(37)38/h4-14H,15-18H2,1-3H3,(H,37,38).

What are the key properties of 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?

2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 603.63 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 146553387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).