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

C30H28F5N3O6 — CID 169319057

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C30H28F5N3O6/c1-16-7-9-37(13-17-8-10-43-15-17)29(41)26(16)38-14-21(24-22(31)11-20(42-2)12-23(24)32)25(28(38)40)36-27(39)18-3-5-19(6-4-18)44-30(33,34)35/h3-7,9,11-12,17,21,25H,8,10,13-15H2,1-2H3,(H,36,39)/t17?,21-,25-/m0/s1
InChIKeyGVAXVCKXVRSAEB-VRMWQYOTSA-N
MW621.56 g/mol
LogP4.31
Rot. Bonds8

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319057) has the molecular formula C30H28F5N3O6 and a molecular weight of 621.56 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319057
Molecular FormulaC30H28F5N3O6
Molecular Weight621.56 g/mol
Exact Mass621.19
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C30H28F5N3O6/c1-16-7-9-37(13-17-8-10-43-15-17)29(41)26(16)38-14-21(24-22(31)11-20(42-2)12-23(24)32)25(28(38)40)36-27(39)18-3-5-19(6-4-18)44-30(33,34)35/h3-7,9,11-12,17,21,25H,8,10,13-15H2,1-2H3,(H,36,39)/t17?,21-,25-/m0/s1
InChIKeyGVAXVCKXVRSAEB-VRMWQYOTSA-N
XLogP4.31
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.56
LogP ≤ 54.31
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-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319057) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-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-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOC4)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-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is GVAXVCKXVRSAEB-VRMWQYOTSA-N. The full InChI is InChI=1S/C30H28F5N3O6/c1-16-7-9-37(13-17-8-10-43-15-17)29(41)26(16)38-14-21(24-22(31)11-20(42-2)12-23(24)32)25(28(38)40)36-27(39)18-3-5-19(6-4-18)44-30(33,34)35/h3-7,9,11-12,17,21,25H,8,10,13-15H2,1-2H3,(H,36,39)/t17?,21-,25-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 621.56 g/mol, XLogP of 4.31, 8 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-[4-methyl-2-oxo-1-(oxolan-3-ylmethyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).