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

C29H37BrClFN4O5S — CID 24999265

IUPAC(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@@H]1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C29H37BrClFN4O5S/c1-42(39,40)35-26(9-4-19-10-12-33-13-11-19)29(38)36-17-24(41-18-21-5-6-22(30)14-25(21)32)15-27(36)28(37)34-16-20-2-7-23(31)8-3-20/h2-3,5-8,14,19,24,26-27,33,35H,4,9-13,15-18H2,1H3,(H,34,37)/t24-,26-,27-/m1/s1
InChIKeyXKIKSMLUVVVLRU-ZRJLEYOISA-N
MW688.06 g/mol
LogP3.74
Rot. Bonds12

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

(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 24999265) has the molecular formula C29H37BrClFN4O5S and a molecular weight of 688.06 g/mol. Its IUPAC name is (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID24999265
Molecular FormulaC29H37BrClFN4O5S
Molecular Weight688.06 g/mol
Exact Mass686.13
IUPAC Name(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@@H]1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C29H37BrClFN4O5S/c1-42(39,40)35-26(9-4-19-10-12-33-13-11-19)29(38)36-17-24(41-18-21-5-6-22(30)14-25(21)32)15-27(36)28(37)34-16-20-2-7-23(31)8-3-20/h2-3,5-8,14,19,24,26-27,33,35H,4,9-13,15-18H2,1H3,(H,34,37)/t24-,26-,27-/m1/s1
InChIKeyXKIKSMLUVVVLRU-ZRJLEYOISA-N
XLogP3.74
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.06
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 24999265) is (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@@H]1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XKIKSMLUVVVLRU-ZRJLEYOISA-N. The full InChI is InChI=1S/C29H37BrClFN4O5S/c1-42(39,40)35-26(9-4-19-10-12-33-13-11-19)29(38)36-17-24(41-18-21-5-6-22(30)14-25(21)32)15-27(36)28(37)34-16-20-2-7-23(31)8-3-20/h2-3,5-8,14,19,24,26-27,33,35H,4,9-13,15-18H2,1H3,(H,34,37)/t24-,26-,27-/m1/s1.
What are the key properties of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 688.06 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24999265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).