N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate

C21H16F4N3O5- — CID 154504610

IUPACN-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
SMILESO=C([O-])NCc1cc2cc(-c3ccc(F)c(C(=O)N4CCOCC4)n3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C21H17F4N3O5/c22-15-1-2-16(27-17(15)19(29)28-3-5-32-6-4-28)11-7-12-8-13(10-26-20(30)31)33-18(12)14(9-11)21(23,24)25/h1-2,7-9,26H,3-6,10H2,(H,30,31)/p-1
InChIKeyCLJPMLWWJVFNOM-UHFFFAOYSA-M
MW466.37 g/mol
LogP2.56
Rot. Bonds4

About N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate

N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 154504610) has the molecular formula C21H16F4N3O5- and a molecular weight of 466.37 g/mol. Its IUPAC name is N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound NameN-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
PubChem CID154504610
Molecular FormulaC21H16F4N3O5-
Molecular Weight466.37 g/mol
Exact Mass466.10
IUPAC NameN-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
SMILESO=C([O-])NCc1cc2cc(-c3ccc(F)c(C(=O)N4CCOCC4)n3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C21H17F4N3O5/c22-15-1-2-16(27-17(15)19(29)28-3-5-32-6-4-28)11-7-12-8-13(10-26-20(30)31)33-18(12)14(9-11)21(23,24)25/h1-2,7-9,26H,3-6,10H2,(H,30,31)/p-1
InChIKeyCLJPMLWWJVFNOM-UHFFFAOYSA-M
XLogP2.56
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate (CID 154504610) is N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate is O=C([O-])NCc1cc2cc(-c3ccc(F)c(C(=O)N4CCOCC4)n3)cc(C(F)(F)F)c2o1.
What is the InChIKey of N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is CLJPMLWWJVFNOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17F4N3O5/c22-15-1-2-16(27-17(15)19(29)28-3-5-32-6-4-28)11-7-12-8-13(10-26-20(30)31)33-18(12)14(9-11)21(23,24)25/h1-2,7-9,26H,3-6,10H2,(H,30,31)/p-1.
What are the key properties of N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?
N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 466.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 154504610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).