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

C31H32F3N3O6 — CID 169319323

IUPACN-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H32F3N3O6/c1-19-11-14-36(17-20-12-15-42-16-13-20)30(40)27(19)37-18-25(21-3-7-23(41-2)8-4-21)26(29(37)39)35-28(38)22-5-9-24(10-6-22)43-31(32,33)34/h3-11,14,20,25-26H,12-13,15-18H2,1-2H3,(H,35,38)/t25-,26-/m0/s1
InChIKeyJMBCRYAOIRNIDA-UIOOFZCWSA-N
MW599.61 g/mol
LogP4.42
Rot. Bonds8

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

N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319323) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319323
Molecular FormulaC31H32F3N3O6
Molecular Weight599.61 g/mol
Exact Mass599.22
IUPAC NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H32F3N3O6/c1-19-11-14-36(17-20-12-15-42-16-13-20)30(40)27(19)37-18-25(21-3-7-23(41-2)8-4-21)26(29(37)39)35-28(38)22-5-9-24(10-6-22)43-31(32,33)34/h3-11,14,20,25-26H,12-13,15-18H2,1-2H3,(H,35,38)/t25-,26-/m0/s1
InChIKeyJMBCRYAOIRNIDA-UIOOFZCWSA-N
XLogP4.42
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 54.42
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-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319323) is N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is JMBCRYAOIRNIDA-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H32F3N3O6/c1-19-11-14-36(17-20-12-15-42-16-13-20)30(40)27(19)37-18-25(21-3-7-23(41-2)8-4-21)26(29(37)39)35-28(38)22-5-9-24(10-6-22)43-31(32,33)34/h3-11,14,20,25-26H,12-13,15-18H2,1-2H3,(H,35,38)/t25-,26-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 599.61 g/mol, XLogP of 4.42, 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-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).