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2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C24H26F3N3O4S — CID 146211923

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=CS(=O)(=O)NC[C@@H]1CCCN1C(=O)c1ccc(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H26F3N3O4S/c1-2-35(33,34)29-16-21-4-3-13-30(21)23(32)19-9-5-17(6-10-19)14-22(31)28-15-18-7-11-20(12-8-18)24(25,26)27/h2,5-12,21,29H,1,3-4,13-16H2,(H,28,31)/t21-/m0/s1
InChIKeyZGVXRGFWZSZLKI-NRFANRHFSA-N
MW509.55 g/mol
LogP3.23
Rot. Bonds9

About 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 146211923) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID146211923
Molecular FormulaC24H26F3N3O4S
Molecular Weight509.55 g/mol
Exact Mass509.16
IUPAC Name2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=CS(=O)(=O)NC[C@@H]1CCCN1C(=O)c1ccc(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H26F3N3O4S/c1-2-35(33,34)29-16-21-4-3-13-30(21)23(32)19-9-5-17(6-10-19)14-22(31)28-15-18-7-11-20(12-8-18)24(25,26)27/h2,5-12,21,29H,1,3-4,13-16H2,(H,28,31)/t21-/m0/s1
InChIKeyZGVXRGFWZSZLKI-NRFANRHFSA-N
XLogP3.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 146211923) is 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is C=CS(=O)(=O)NC[C@@H]1CCCN1C(=O)c1ccc(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is ZGVXRGFWZSZLKI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26F3N3O4S/c1-2-35(33,34)29-16-21-4-3-13-30(21)23(32)19-9-5-17(6-10-19)14-22(31)28-15-18-7-11-20(12-8-18)24(25,26)27/h2,5-12,21,29H,1,3-4,13-16H2,(H,28,31)/t21-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 509.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 146211923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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