(1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C30H26F4N2O6S — CID 172618403

About (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

(1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172618403) has the molecular formula C30H26F4N2O6S and a molecular weight of 618.61 g/mol. Its IUPAC name is (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 172618403
• Molecular Formula: C30H26F4N2O6S
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.14
• IUPAC Name: (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CN(c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1)S(=O)(=O)c1ccc2occc2c1
• InChI: InChI=1S/C30H26F4N2O6S/c1-36(43(40,41)21-10-12-26-18(15-21)13-14-42-26)20-8-5-17(6-9-20)22-3-2-4-23(27(22)29(38)39)28(37)35-25-11-7-19(16-24(25)31)30(32,33)34/h5-16,22-23,27H,2-4H2,1H3,(H,35,37)(H,38,39)/t22-,23-,27-/m1/s1
• InChIKey: KDARQEMXEHVBIR-AZSVPQILSA-N
• XLogP: 6.64
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172618403) is (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CN(c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1)S(=O)(=O)c1ccc2occc2c1.

What is the InChIKey of (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is KDARQEMXEHVBIR-AZSVPQILSA-N. The full InChI is InChI=1S/C30H26F4N2O6S/c1-36(43(40,41)21-10-12-26-18(15-21)13-14-42-26)20-8-5-17(6-9-20)22-3-2-4-23(27(22)29(38)39)28(37)35-25-11-7-19(16-24(25)31)30(32,33)34/h5-16,22-23,27H,2-4H2,1H3,(H,35,37)(H,38,39)/t22-,23-,27-/m1/s1.

What are the key properties of (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

(1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 618.61 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).