(3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

C31H33FN4O2S — CID 142111178

About (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

(3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (PubChem CID 142111178) has the molecular formula C31H33FN4O2S and a molecular weight of 544.70 g/mol. Its IUPAC name is (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
• PubChem CID: 142111178
• Molecular Formula: C31H33FN4O2S
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.23
• IUPAC Name: (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
• SMILES: C[C@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)CC(c1cc(F)ccc1S(N)=O)CC2)c1ccccc1
• InChI: InChI=1S/C31H33FN4O2S/c1-21(22-6-4-3-5-7-22)16-31(37)36(20-30-34-14-15-35(30)2)27-12-10-23-8-9-24(17-25(23)18-27)28-19-26(32)11-13-29(28)39(33)38/h3-7,10-15,18-19,21,24H,8-9,16-17,20,33H2,1-2H3/t21-,24?,39?/m1/s1
• InChIKey: VZSUGZQNNOLECJ-XOHNCZQYSA-N
• XLogP: 5.54
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?

The IUPAC name of (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (CID 142111178) is (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

What is the SMILES notation for (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?

The canonical SMILES for (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is C[C@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)CC(c1cc(F)ccc1S(N)=O)CC2)c1ccccc1.

What is the InChIKey of (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?

The InChIKey is VZSUGZQNNOLECJ-XOHNCZQYSA-N. The full InChI is InChI=1S/C31H33FN4O2S/c1-21(22-6-4-3-5-7-22)16-31(37)36(20-30-34-14-15-35(30)2)27-12-10-23-8-9-24(17-25(23)18-27)28-19-26(32)11-13-29(28)39(33)38/h3-7,10-15,18-19,21,24H,8-9,16-17,20,33H2,1-2H3/t21-,24?,39?/m1/s1.

What are the key properties of (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?

(3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide has a molecular weight of 544.70 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[7-(5-fluoro-2-sulfinamoylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is sourced from PubChem (CID 142111178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).