4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one

C29H31F4N3O6 — CID 162437914

IUPAC4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one
SMILESCNC(=O)c1ccc(OC(F)F)cc1.COc1cc(F)c(C2CC(=O)N(c3c(C)ccn(CC(C)O)c3=O)C2)c(F)c1
InChIInChI=1S/C20H22F2N2O4.C9H9F2NO2/c1-11-4-5-23(9-12(2)25)20(27)19(11)24-10-13(6-17(24)26)18-15(21)7-14(28-3)8-16(18)22;1-12-8(13)6-2-4-7(5-3-6)14-9(10)11/h4-5,7-8,12-13,25H,6,9-10H2,1-3H3;2-5,9H,1H3,(H,12,13)
InChIKeyBZMWRVOOKXDAPG-UHFFFAOYSA-N
MW593.57 g/mol
LogP3.99
Rot. Bonds8

About 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one

4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one (PubChem CID 162437914) has the molecular formula C29H31F4N3O6 and a molecular weight of 593.57 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one
PubChem CID162437914
Molecular FormulaC29H31F4N3O6
Molecular Weight593.57 g/mol
Exact Mass593.21
IUPAC Name4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one
SMILESCNC(=O)c1ccc(OC(F)F)cc1.COc1cc(F)c(C2CC(=O)N(c3c(C)ccn(CC(C)O)c3=O)C2)c(F)c1
InChIInChI=1S/C20H22F2N2O4.C9H9F2NO2/c1-11-4-5-23(9-12(2)25)20(27)19(11)24-10-13(6-17(24)26)18-15(21)7-14(28-3)8-16(18)22;1-12-8(13)6-2-4-7(5-3-6)14-9(10)11/h4-5,7-8,12-13,25H,6,9-10H2,1-3H3;2-5,9H,1H3,(H,12,13)
InChIKeyBZMWRVOOKXDAPG-UHFFFAOYSA-N
XLogP3.99
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(1-hydroxy-3-methoxypropan-2-yl)-4-methylpyridin-2-one;N-methyl-4-(trifluoromethoxy)benzamide
CID 162437472
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319519
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide
CID 162437890
3-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxan-4-ylmethyl)pyridin-2-one
CID 170369474
4-(difluoromethoxy)-N-[(3S,4R)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-4-(2-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319523
4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169491229
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319112
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide
CID 162437252
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319252
3-[(4R)-4-(2-fluoro-4-methoxy-6-phosphanylphenyl)-2-oxopyrrolidin-1-yl]-1,4-dimethylpyridin-2-one
CID 170366841
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319281
3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(1-oxothian-4-yl)pyridin-2-one
CID 162437746

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one?
The IUPAC name of 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one (CID 162437914) is 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one.
What is the SMILES notation for 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one?
The canonical SMILES for 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one is CNC(=O)c1ccc(OC(F)F)cc1.COc1cc(F)c(C2CC(=O)N(c3c(C)ccn(CC(C)O)c3=O)C2)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one?
The InChIKey is BZMWRVOOKXDAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4.C9H9F2NO2/c1-11-4-5-23(9-12(2)25)20(27)19(11)24-10-13(6-17(24)26)18-15(21)7-14(28-3)8-16(18)22;1-12-8(13)6-2-4-7(5-3-6)14-9(10)11/h4-5,7-8,12-13,25H,6,9-10H2,1-3H3;2-5,9H,1H3,(H,12,13).
What are the key properties of 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one?
4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one has a molecular weight of 593.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-methylbenzamide;3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2-hydroxypropyl)-4-methylpyridin-2-one is sourced from PubChem (CID 162437914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).