N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C30H29F5N4O6 — CID 169318954

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn(CCN4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C30H29F5N4O6/c1-43-20-15-22(31)25(23(32)16-20)21-17-39(24-3-2-8-38(28(24)41)10-9-37-11-13-44-14-12-37)29(42)26(21)36-27(40)18-4-6-19(7-5-18)45-30(33,34)35/h2-8,15-16,21,26H,9-14,17H2,1H3,(H,36,40)/t21-,26-/m0/s1
InChIKeyCNLYDIKCRNCXHX-LVXARBLLSA-N
MW636.57 g/mol
LogP3.29
Rot. Bonds9

About N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169318954) has the molecular formula C30H29F5N4O6 and a molecular weight of 636.57 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169318954
Molecular FormulaC30H29F5N4O6
Molecular Weight636.57 g/mol
Exact Mass636.20
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn(CCN4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C30H29F5N4O6/c1-43-20-15-22(31)25(23(32)16-20)21-17-39(24-3-2-8-38(28(24)41)10-9-37-11-13-44-14-12-37)29(42)26(21)36-27(40)18-4-6-19(7-5-18)45-30(33,34)35/h2-8,15-16,21,26H,9-14,17H2,1H3,(H,36,40)/t21-,26-/m0/s1
InChIKeyCNLYDIKCRNCXHX-LVXARBLLSA-N
XLogP3.29
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4R)-1-[1-(2,2-difluoroethyl)-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 162437871
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319405
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 169319085
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
CID 169318955
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169318964
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319122
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
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide
CID 170367818
N-[(4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 166933783
N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 166933864
N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 166933824
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(difluoromethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319206

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169318954) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3cccn(CCN4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is CNLYDIKCRNCXHX-LVXARBLLSA-N. The full InChI is InChI=1S/C30H29F5N4O6/c1-43-20-15-22(31)25(23(32)16-20)21-17-39(24-3-2-8-38(28(24)41)10-9-37-11-13-44-14-12-37)29(42)26(21)36-27(40)18-4-6-19(7-5-18)45-30(33,34)35/h2-8,15-16,21,26H,9-14,17H2,1H3,(H,36,40)/t21-,26-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 636.57 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169318954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).