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

C28H22F6N4O6 — CID 169319053

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4CCOCC4=O)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C28H22F6N4O6/c1-42-16-10-19(30)23(20(31)11-16)17-12-38(25-18(29)6-7-21(35-25)37-8-9-43-13-22(37)39)27(41)24(17)36-26(40)14-2-4-15(5-3-14)44-28(32,33)34/h2-7,10-11,17,24H,8-9,12-13H2,1H3,(H,36,40)/t17-,24-/m0/s1
InChIKeyXSJPDXRINNOMMO-XDHUDOTRSA-N
MW624.49 g/mol
LogP3.70
Rot. Bonds7

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319053) has the molecular formula C28H22F6N4O6 and a molecular weight of 624.49 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319053
Molecular FormulaC28H22F6N4O6
Molecular Weight624.49 g/mol
Exact Mass624.14
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4CCOCC4=O)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C28H22F6N4O6/c1-42-16-10-19(30)23(20(31)11-16)17-12-38(25-18(29)6-7-21(35-25)37-8-9-43-13-22(37)39)27(41)24(17)36-26(40)14-2-4-15(5-3-14)44-28(32,33)34/h2-7,10-11,17,24H,8-9,12-13H2,1H3,(H,36,40)/t17-,24-/m0/s1
InChIKeyXSJPDXRINNOMMO-XDHUDOTRSA-N
XLogP3.70
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319053) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3nc(N4CCOCC4=O)ccc3F)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-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is XSJPDXRINNOMMO-XDHUDOTRSA-N. The full InChI is InChI=1S/C28H22F6N4O6/c1-42-16-10-19(30)23(20(31)11-16)17-12-38(25-18(29)6-7-21(35-25)37-8-9-43-13-22(37)39)27(41)24(17)36-26(40)14-2-4-15(5-3-14)44-28(32,33)34/h2-7,10-11,17,24H,8-9,12-13H2,1H3,(H,36,40)/t17-,24-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 624.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(3-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).