(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C27H29Cl2F3N2O5S — CID 134295993

About (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134295993) has the molecular formula C27H29Cl2F3N2O5S and a molecular weight of 621.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 134295993
• Molecular Formula: C27H29Cl2F3N2O5S
• Molecular Weight: 621.51 g/mol
• Exact Mass: 620.11
• IUPAC Name: (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CS[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)COc3cc(Cl)cc(Cl)c3)C2)cc1
• InChI: InChI=1S/C27H29Cl2F3N2O5S/c1-15(2)24(25(36)27(30,31)32)33-26(37)22-11-21(40-14-16-4-6-19(38-3)7-5-16)12-34(22)23(35)13-39-20-9-17(28)8-18(29)10-20/h4-10,15,21-22,24H,11-14H2,1-3H3,(H,33,37)/t21-,22+,24+/m1/s1
• InChIKey: FNNFDGVAQQIDRL-GPXNEJASSA-N
• XLogP: 5.56
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 134295993) is (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is COc1ccc(CS[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)COc3cc(Cl)cc(Cl)c3)C2)cc1.

What is the InChIKey of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is FNNFDGVAQQIDRL-GPXNEJASSA-N. The full InChI is InChI=1S/C27H29Cl2F3N2O5S/c1-15(2)24(25(36)27(30,31)32)33-26(37)22-11-21(40-14-16-4-6-19(38-3)7-5-16)12-34(22)23(35)13-39-20-9-17(28)8-18(29)10-20/h4-10,15,21-22,24H,11-14H2,1-3H3,(H,33,37)/t21-,22+,24+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 621.51 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfanyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134295993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).