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

C27H26F3N3O6 — CID 169318999

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc([C@@H]2CN(c3cccn(CC(C)O)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C27H26F3N3O6/c1-15(34)13-32-11-3-4-22(25(32)36)33-14-20(19-10-9-18(38-2)12-21(19)28)23(26(33)37)31-24(35)16-5-7-17(8-6-16)39-27(29)30/h3-12,15,20,23,27,34H,13-14H2,1-2H3,(H,31,35)/t15?,20-,23-/m0/s1
InChIKeyWAZLGFPSCREOLF-XHTQRAPHSA-N
MW545.51 g/mol
LogP2.91
Rot. Bonds9

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169318999) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169318999
Molecular FormulaC27H26F3N3O6
Molecular Weight545.51 g/mol
Exact Mass545.18
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc([C@@H]2CN(c3cccn(CC(C)O)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C27H26F3N3O6/c1-15(34)13-32-11-3-4-22(25(32)36)33-14-20(19-10-9-18(38-2)12-21(19)28)23(26(33)37)31-24(35)16-5-7-17(8-6-16)39-27(29)30/h3-12,15,20,23,27,34H,13-14H2,1-2H3,(H,31,35)/t15?,20-,23-/m0/s1
InChIKeyWAZLGFPSCREOLF-XHTQRAPHSA-N
XLogP2.91
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169318999) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1ccc([C@@H]2CN(c3cccn(CC(C)O)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is WAZLGFPSCREOLF-XHTQRAPHSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-15(34)13-32-11-3-4-22(25(32)36)33-14-20(19-10-9-18(38-2)12-21(19)28)23(26(33)37)31-24(35)16-5-7-17(8-6-16)39-27(29)30/h3-12,15,20,23,27,34H,13-14H2,1-2H3,(H,31,35)/t15?,20-,23-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 545.51 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-hydroxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).