methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one

C33H38F4N4O7 — CID 177030184

IUPACmethyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one
SMILESCOC(=O)CNC(=O)c1c(F)cc(N2CCOCC2)cc1CN1CCOCC1.Cc1cccc(Oc2c(C(F)(F)F)ccn(C)c2=O)c1
InChIInChI=1S/C19H26FN3O5.C14H12F3NO2/c1-26-17(24)12-21-19(25)18-14(13-22-2-6-27-7-3-22)10-15(11-16(18)20)23-4-8-28-9-5-23;1-9-4-3-5-10(8-9)20-12-11(14(15,16)17)6-7-18(2)13(12)19/h10-11H,2-9,12-13H2,1H3,(H,21,25);3-8H,1-2H3
InChIKeySWPZUWUZEMQHCL-UHFFFAOYSA-N
MW678.68 g/mol
LogP3.90
Rot. Bonds8

About methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one

methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 177030184) has the molecular formula C33H38F4N4O7 and a molecular weight of 678.68 g/mol. Its IUPAC name is methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Namemethyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one
PubChem CID177030184
Molecular FormulaC33H38F4N4O7
Molecular Weight678.68 g/mol
Exact Mass678.27
IUPAC Namemethyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one
SMILESCOC(=O)CNC(=O)c1c(F)cc(N2CCOCC2)cc1CN1CCOCC1.Cc1cccc(Oc2c(C(F)(F)F)ccn(C)c2=O)c1
InChIInChI=1S/C19H26FN3O5.C14H12F3NO2/c1-26-17(24)12-21-19(25)18-14(13-22-2-6-27-7-3-22)10-15(11-16(18)20)23-4-8-28-9-5-23;1-9-4-3-5-10(8-9)20-12-11(14(15,16)17)6-7-18(2)13(12)19/h10-11H,2-9,12-13H2,1H3,(H,21,25);3-8H,1-2H3
InChIKeySWPZUWUZEMQHCL-UHFFFAOYSA-N
XLogP3.90
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.68
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one (CID 177030184) is methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one is COC(=O)CNC(=O)c1c(F)cc(N2CCOCC2)cc1CN1CCOCC1.Cc1cccc(Oc2c(C(F)(F)F)ccn(C)c2=O)c1.
What is the InChIKey of methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is SWPZUWUZEMQHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O5.C14H12F3NO2/c1-26-17(24)12-21-19(25)18-14(13-22-2-6-27-7-3-22)10-15(11-16(18)20)23-4-8-28-9-5-23;1-9-4-3-5-10(8-9)20-12-11(14(15,16)17)6-7-18(2)13(12)19/h10-11H,2-9,12-13H2,1H3,(H,21,25);3-8H,1-2H3.
What are the key properties of methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one?
methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 678.68 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-fluoro-4-morpholin-4-yl-6-(morpholin-4-ylmethyl)benzoyl]amino]acetate;1-methyl-3-(3-methylphenoxy)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 177030184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).