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

C31H33F2N3O6 — CID 169318957

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C31H33F2N3O6/c1-19-11-14-35(17-20-12-15-41-16-13-20)30(39)27(19)36-18-25(21-3-7-23(40-2)8-4-21)26(29(36)38)34-28(37)22-5-9-24(10-6-22)42-31(32)33/h3-11,14,20,25-26,31H,12-13,15-18H2,1-2H3,(H,34,37)/t25-,26-/m0/s1
InChIKeyDNWILUCNTUHRMC-UIOOFZCWSA-N
MW581.62 g/mol
LogP4.12
Rot. Bonds9

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169318957) has the molecular formula C31H33F2N3O6 and a molecular weight of 581.62 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169318957
Molecular FormulaC31H33F2N3O6
Molecular Weight581.62 g/mol
Exact Mass581.23
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C31H33F2N3O6/c1-19-11-14-35(17-20-12-15-41-16-13-20)30(39)27(19)36-18-25(21-3-7-23(40-2)8-4-21)26(29(36)38)34-28(37)22-5-9-24(10-6-22)42-31(32)33/h3-11,14,20,25-26,31H,12-13,15-18H2,1-2H3,(H,34,37)/t25-,26-/m0/s1
InChIKeyDNWILUCNTUHRMC-UIOOFZCWSA-N
XLogP4.12
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169318957) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is DNWILUCNTUHRMC-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H33F2N3O6/c1-19-11-14-35(17-20-12-15-41-16-13-20)30(39)27(19)36-18-25(21-3-7-23(40-2)8-4-21)26(29(36)38)34-28(37)22-5-9-24(10-6-22)42-31(32)33/h3-11,14,20,25-26,31H,12-13,15-18H2,1-2H3,(H,34,37)/t25-,26-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 581.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).