4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide

C28H26F5N3O6 — CID 169319030

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc([C@@H]2CN(c3cccn(CC(OC)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C28H26F5N3O6/c1-40-18-9-5-16(6-10-18)20-14-36(21-4-3-13-35(25(21)38)15-22(41-2)28(31,32)33)26(39)23(20)34-24(37)17-7-11-19(12-8-17)42-27(29)30/h3-13,20,22-23,27H,14-15H2,1-2H3,(H,34,37)/t20-,22?,23-/m0/s1
InChIKeyYRQXEFLGNZECDS-SLNZLALYSA-N
MW595.52 g/mol
LogP3.96
Rot. Bonds10

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide (PubChem CID 169319030) has the molecular formula C28H26F5N3O6 and a molecular weight of 595.52 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
PubChem CID169319030
Molecular FormulaC28H26F5N3O6
Molecular Weight595.52 g/mol
Exact Mass595.17
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc([C@@H]2CN(c3cccn(CC(OC)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C28H26F5N3O6/c1-40-18-9-5-16(6-10-18)20-14-36(21-4-3-13-35(25(21)38)15-22(41-2)28(31,32)33)26(39)23(20)34-24(37)17-7-11-19(12-8-17)42-27(29)30/h3-13,20,22-23,27H,14-15H2,1-2H3,(H,34,37)/t20-,22?,23-/m0/s1
InChIKeyYRQXEFLGNZECDS-SLNZLALYSA-N
XLogP3.96
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide (CID 169319030) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide is COc1ccc([C@@H]2CN(c3cccn(CC(OC)C(F)(F)F)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)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?
The InChIKey is YRQXEFLGNZECDS-SLNZLALYSA-N. The full InChI is InChI=1S/C28H26F5N3O6/c1-40-18-9-5-16(6-10-18)20-14-36(21-4-3-13-35(25(21)38)15-22(41-2)28(31,32)33)26(39)23(20)34-24(37)17-7-11-19(12-8-17)42-27(29)30/h3-13,20,22-23,27H,14-15H2,1-2H3,(H,34,37)/t20-,22?,23-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide has a molecular weight of 595.52 g/mol, XLogP of 3.96, 10 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)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-methoxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).