N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C16H17F4N5OS — CID 139491324

About N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 139491324) has the molecular formula C16H17F4N5OS and a molecular weight of 403.41 g/mol. Its IUPAC name is N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 139491324
• Molecular Formula: C16H17F4N5OS
• Molecular Weight: 403.41 g/mol
• Exact Mass: 403.11
• IUPAC Name: N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1ncc(CN2CC(Cc3ncc(F)cn3)CC2C(F)(F)F)s1
• InChI: InChI=1S/C16H17F4N5OS/c1-9(26)24-15-23-6-12(27-15)8-25-7-10(2-13(25)16(18,19)20)3-14-21-4-11(17)5-22-14/h4-6,10,13H,2-3,7-8H2,1H3,(H,23,24,26)
• InChIKey: XZOLTBHYTNLPSN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.41
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 139491324) is N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CC(Cc3ncc(F)cn3)CC2C(F)(F)F)s1.

What is the InChIKey of N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is XZOLTBHYTNLPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N5OS/c1-9(26)24-15-23-6-12(27-15)8-25-7-10(2-13(25)16(18,19)20)3-14-21-4-11(17)5-22-14/h4-6,10,13H,2-3,7-8H2,1H3,(H,23,24,26).

What are the key properties of N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?

N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 403.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[(5-fluoropyrimidin-2-yl)methyl]-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 139491324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).