3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H31F6N3O5S — CID 44524087

About 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524087) has the molecular formula C27H31F6N3O5S and a molecular weight of 623.62 g/mol. Its IUPAC name is 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524087
• Molecular Formula: C27H31F6N3O5S
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.19
• IUPAC Name: 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)NC2CCN(CC3CCCCC3)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O3S.C2HF3O2/c26-25(27,28)20-9-11-21(12-10-20)29-24(32)19-7-4-8-23(15-19)35(33,34)30-22-13-14-31(17-22)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-12,15,18,22,30H,1-3,5-6,13-14,16-17H2,(H,29,32);(H,6,7)
• InChIKey: RARQCHODKUOQOE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524087) is 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)NC2CCN(CC3CCCCC3)C2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is RARQCHODKUOQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S.C2HF3O2/c26-25(27,28)20-9-11-21(12-10-20)29-24(32)19-7-4-8-23(15-19)35(33,34)30-22-13-14-31(17-22)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-12,15,18,22,30H,1-3,5-6,13-14,16-17H2,(H,29,32);(H,6,7).

What are the key properties of 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?

3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 623.62 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]sulfamoyl]-N-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).