(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C30H37BrF4N4O6S — CID 59765366

About (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 59765366) has the molecular formula C30H37BrF4N4O6S and a molecular weight of 737.61 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 59765366
• Molecular Formula: C30H37BrF4N4O6S
• Molecular Weight: 737.61 g/mol
• Exact Mass: 736.16
• IUPAC Name: (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C30H37BrF4N4O6S/c1-46(42,43)38-25(9-6-19-10-12-36-13-11-19)29(41)39-17-23(44-18-21-7-8-22(31)14-24(21)32)15-26(39)28(40)37-16-20-4-2-3-5-27(20)45-30(33,34)35/h2-5,7-8,14,19,23,25-26,36,38H,6,9-13,15-18H2,1H3,(H,37,40)/t23-,25-,26+/m1/s1
• InChIKey: HUDSSVBDNYLEHL-ARMFNRFLSA-N
• XLogP: 3.99
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 59765366) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1ccccc1OC(F)(F)F.

What is the InChIKey of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HUDSSVBDNYLEHL-ARMFNRFLSA-N. The full InChI is InChI=1S/C30H37BrF4N4O6S/c1-46(42,43)38-25(9-6-19-10-12-36-13-11-19)29(41)39-17-23(44-18-21-7-8-22(31)14-24(21)32)15-26(39)28(40)37-16-20-4-2-3-5-27(20)45-30(33,34)35/h2-5,7-8,14,19,23,25-26,36,38H,6,9-13,15-18H2,1H3,(H,37,40)/t23-,25-,26+/m1/s1.

What are the key properties of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 737.61 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).