2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

C28H27F4N5O4S — CID 122685984

About 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 122685984) has the molecular formula C28H27F4N5O4S and a molecular weight of 605.61 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
• PubChem CID: 122685984
• Molecular Formula: C28H27F4N5O4S
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.17
• IUPAC Name: 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
• SMILES: O=C(CN(CC1CCNCC1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
• InChI: InChI=1S/C28H27F4N5O4S/c29-22-5-6-25-20(11-22)12-27(41-25)42(39,40)37(15-18-7-9-33-10-8-18)16-26(38)34-14-23-13-24(36-17-35-23)19-1-3-21(4-2-19)28(30,31)32/h1-6,11-13,17-18,33H,7-10,14-16H2,(H,34,38)
• InChIKey: NMCJYULNABWWSC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?

The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (CID 122685984) is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

What is the SMILES notation for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?

The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is O=C(CN(CC1CCNCC1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1.

What is the InChIKey of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?

The InChIKey is NMCJYULNABWWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O4S/c29-22-5-6-25-20(11-22)12-27(41-25)42(39,40)37(15-18-7-9-33-10-8-18)16-26(38)34-14-23-13-24(36-17-35-23)19-1-3-21(4-2-19)28(30,31)32/h1-6,11-13,17-18,33H,7-10,14-16H2,(H,34,38).

What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?

2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 605.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(piperidin-4-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 122685984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).