1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane

C26H33F3N4O3S — CID 167478409

About 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane

1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 167478409) has the molecular formula C26H33F3N4O3S and a molecular weight of 538.64 g/mol. Its IUPAC name is 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
• PubChem CID: 167478409
• Molecular Formula: C26H33F3N4O3S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.22
• IUPAC Name: 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
• SMILES: CC.CC(=O)N[C@H](C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C1(C(F)(F)F)CC1
• InChI: InChI=1S/C24H27F3N4O3S.C2H6/c1-14-19(35-13-29-14)17-7-5-16(6-8-17)12-28-21(33)18-4-3-11-31(18)22(34)20(30-15(2)32)23(9-10-23)24(25,26)27;1-2/h5-8,13,18,20H,3-4,9-12H2,1-2H3,(H,28,33)(H,30,32);1-2H3/t18?,20-;/m1./s1
• InChIKey: UGADGIHGQHKFKF-MLVYHOMMSA-N
• XLogP: 4.60
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?

The IUPAC name of 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane (CID 167478409) is 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?

The canonical SMILES for 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane is CC.CC(=O)N[C@H](C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C1(C(F)(F)F)CC1.

What is the InChIKey of 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?

The InChIKey is UGADGIHGQHKFKF-MLVYHOMMSA-N. The full InChI is InChI=1S/C24H27F3N4O3S.C2H6/c1-14-19(35-13-29-14)17-7-5-16(6-8-17)12-28-21(33)18-4-3-11-31(18)22(34)20(30-15(2)32)23(9-10-23)24(25,26)27;1-2/h5-8,13,18,20H,3-4,9-12H2,1-2H3,(H,28,33)(H,30,32);1-2H3/t18?,20-;/m1./s1.

What are the key properties of 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane?

1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 538.64 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 167478409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).