2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

C26H19F4N5O5S — CID 122685653

IUPAC2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CN(Cc1ncco1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C26H19F4N5O5S/c27-19-5-6-22-17(9-19)10-25(40-22)41(37,38)35(14-24-31-7-8-39-24)13-23(36)32-12-20-11-21(34-15-33-20)16-1-3-18(4-2-16)26(28,29)30/h1-11,15H,12-14H2,(H,32,36)
InChIKeyUGVBJIOFQRGLFP-UHFFFAOYSA-N
MW589.53 g/mol
LogP4.54
Rot. Bonds9

About 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 122685653) has the molecular formula C26H19F4N5O5S and a molecular weight of 589.53 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
PubChem CID122685653
Molecular FormulaC26H19F4N5O5S
Molecular Weight589.53 g/mol
Exact Mass589.10
IUPAC Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CN(Cc1ncco1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C26H19F4N5O5S/c27-19-5-6-22-17(9-19)10-25(40-22)41(37,38)35(14-24-31-7-8-39-24)13-23(36)32-12-20-11-21(34-15-33-20)16-1-3-18(4-2-16)26(28,29)30/h1-11,15H,12-14H2,(H,32,36)
InChIKeyUGVBJIOFQRGLFP-UHFFFAOYSA-N
XLogP4.54
TPSA131.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (CID 122685653) is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-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-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is O=C(CN(Cc1ncco1)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-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is UGVBJIOFQRGLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O5S/c27-19-5-6-22-17(9-19)10-25(40-22)41(37,38)35(14-24-31-7-8-39-24)13-23(36)32-12-20-11-21(34-15-33-20)16-1-3-18(4-2-16)26(28,29)30/h1-11,15H,12-14H2,(H,32,36).
What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 589.53 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(1,3-oxazol-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 122685653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).