methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid

C22H19F3N2O5 — CID 90190882

IUPACmethyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid
SMILESCN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C22H19F3N2O5/c1-26(21(29)30)18-12-16-10-15(11-17(19(16)32-18)22(23,24)25)13-2-4-14(5-3-13)20(28)27-6-8-31-9-7-27/h2-5,10-12H,6-9H2,1H3,(H,29,30)
InChIKeyNFWFQZZNNWOCOQ-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.71
Rot. Bonds3

About methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid

methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid (PubChem CID 90190882) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid
PubChem CID90190882
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Namemethyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid
SMILESCN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C22H19F3N2O5/c1-26(21(29)30)18-12-16-10-15(11-17(19(16)32-18)22(23,24)25)13-2-4-14(5-3-13)20(28)27-6-8-31-9-7-27/h2-5,10-12H,6-9H2,1H3,(H,29,30)
InChIKeyNFWFQZZNNWOCOQ-UHFFFAOYSA-N
XLogP4.71
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid?
The IUPAC name of methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid (CID 90190882) is methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid.
What is the SMILES notation for methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid?
The canonical SMILES for methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid is CN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)cc(C(F)(F)F)c2o1.
What is the InChIKey of methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid?
The InChIKey is NFWFQZZNNWOCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c1-26(21(29)30)18-12-16-10-15(11-17(19(16)32-18)22(23,24)25)13-2-4-14(5-3-13)20(28)27-6-8-31-9-7-27/h2-5,10-12H,6-9H2,1H3,(H,29,30).
What are the key properties of methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid?
methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid has a molecular weight of 448.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[5-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]carbamic acid is sourced from PubChem (CID 90190882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).