1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide

C24H18F4N4O4S — CID 134561904

About 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide

1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 134561904) has the molecular formula C24H18F4N4O4S and a molecular weight of 534.49 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 134561904
• Molecular Formula: C24H18F4N4O4S
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.10
• IUPAC Name: 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)C1(NS(=O)(=O)c2cc3cc(F)ccc3o2)CC1
• InChI: InChI=1S/C24H18F4N4O4S/c25-17-5-6-20-15(9-17)10-21(36-20)37(34,35)32-23(7-8-23)22(33)29-12-18-11-19(31-13-30-18)14-1-3-16(4-2-14)24(26,27)28/h1-6,9-11,13,32H,7-8,12H2,(H,29,33)
• InChIKey: LPKWVWLWFKUYOX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 114.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide (CID 134561904) is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)C1(NS(=O)(=O)c2cc3cc(F)ccc3o2)CC1.

What is the InChIKey of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide?

The InChIKey is LPKWVWLWFKUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O4S/c25-17-5-6-20-15(9-17)10-21(36-20)37(34,35)32-23(7-8-23)22(33)29-12-18-11-19(31-13-30-18)14-1-3-16(4-2-14)24(26,27)28/h1-6,9-11,13,32H,7-8,12H2,(H,29,33).

What are the key properties of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide?

1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 534.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134561904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).