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

C26H19F7N2O5 — CID 169319244

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccc(OC(F)F)c3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C26H19F7N2O5/c1-38-17-10-19(27)21(20(28)11-17)18-12-35(14-3-2-4-16(9-14)39-25(29)30)24(37)22(18)34-23(36)13-5-7-15(8-6-13)40-26(31,32)33/h2-11,18,22,25H,12H2,1H3,(H,34,36)/t18-,22-/m0/s1
InChIKeyCBRGVOJXOCJAKS-AVRDEDQJSA-N
MW572.43 g/mol
LogP5.40
Rot. Bonds8

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319244) has the molecular formula C26H19F7N2O5 and a molecular weight of 572.43 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319244
Molecular FormulaC26H19F7N2O5
Molecular Weight572.43 g/mol
Exact Mass572.12
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccc(OC(F)F)c3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C26H19F7N2O5/c1-38-17-10-19(27)21(20(28)11-17)18-12-35(14-3-2-4-16(9-14)39-25(29)30)24(37)22(18)34-23(36)13-5-7-15(8-6-13)40-26(31,32)33/h2-11,18,22,25H,12H2,1H3,(H,34,36)/t18-,22-/m0/s1
InChIKeyCBRGVOJXOCJAKS-AVRDEDQJSA-N
XLogP5.40
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319244) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3cccc(OC(F)F)c3)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-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is CBRGVOJXOCJAKS-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H19F7N2O5/c1-38-17-10-19(27)21(20(28)11-17)18-12-35(14-3-2-4-16(9-14)39-25(29)30)24(37)22(18)34-23(36)13-5-7-15(8-6-13)40-26(31,32)33/h2-11,18,22,25H,12H2,1H3,(H,34,36)/t18-,22-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 572.43 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethoxy)phenyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).