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

C27H29Cl2F3N2O7S — CID 134283888

IUPAC(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)N(C(=O)COc3cc(Cl)cc(Cl)c3)C2)cc1
InChIInChI=1S/C27H29Cl2F3N2O7S/c1-15(2)24(25(36)27(30,31)32)33-26(37)22-11-21(42(38,39)14-16-4-6-19(40-3)7-5-16)12-34(22)23(35)13-41-20-9-17(28)8-18(29)10-20/h4-10,15,21-22,24H,11-14H2,1-3H3,(H,33,37)/t21-,22+,24?/m1/s1
InChIKeyCZHIABVAISLOEX-BVQDOMOSSA-N
MW653.50 g/mol
LogP4.24
Rot. Bonds11

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

(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 134283888) has the molecular formula C27H29Cl2F3N2O7S and a molecular weight of 653.50 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(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)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
PubChem CID134283888
Molecular FormulaC27H29Cl2F3N2O7S
Molecular Weight653.50 g/mol
Exact Mass652.10
IUPAC Name(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)N(C(=O)COc3cc(Cl)cc(Cl)c3)C2)cc1
InChIInChI=1S/C27H29Cl2F3N2O7S/c1-15(2)24(25(36)27(30,31)32)33-26(37)22-11-21(42(38,39)14-16-4-6-19(40-3)7-5-16)12-34(22)23(35)13-41-20-9-17(28)8-18(29)10-20/h4-10,15,21-22,24H,11-14H2,1-3H3,(H,33,37)/t21-,22+,24?/m1/s1
InChIKeyCZHIABVAISLOEX-BVQDOMOSSA-N
XLogP4.24
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(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)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 134283888) is (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(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)methylsulfonyl]-N-(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)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)NC(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)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is CZHIABVAISLOEX-BVQDOMOSSA-N. The full InChI is InChI=1S/C27H29Cl2F3N2O7S/c1-15(2)24(25(36)27(30,31)32)33-26(37)22-11-21(42(38,39)14-16-4-6-19(40-3)7-5-16)12-34(22)23(35)13-41-20-9-17(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)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 653.50 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3,5-dichlorophenoxy)acetyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).