4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C28H24F7N3O6 — CID 169319213

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(O)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C28H24F7N3O6/c1-13-7-8-37(12-20(39)28(33,34)35)26(42)23(13)38-11-17(21-18(29)9-16(43-2)10-19(21)30)22(25(38)41)36-24(40)14-3-5-15(6-4-14)44-27(31)32/h3-10,17,20,22,27,39H,11-12H2,1-2H3,(H,36,40)/t17-,20?,22-/m0/s1
InChIKeyFYNZKYHTFFVVQS-BGKUMUJYSA-N
MW631.50 g/mol
LogP3.90
Rot. Bonds9

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319213) has the molecular formula C28H24F7N3O6 and a molecular weight of 631.50 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319213
Molecular FormulaC28H24F7N3O6
Molecular Weight631.50 g/mol
Exact Mass631.16
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(O)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C28H24F7N3O6/c1-13-7-8-37(12-20(39)28(33,34)35)26(42)23(13)38-11-17(21-18(29)9-16(43-2)10-19(21)30)22(25(38)41)36-24(40)14-3-5-15(6-4-14)44-27(31)32/h3-10,17,20,22,27,39H,11-12H2,1-2H3,(H,36,40)/t17-,20?,22-/m0/s1
InChIKeyFYNZKYHTFFVVQS-BGKUMUJYSA-N
XLogP3.90
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319213) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(O)C(F)(F)F)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-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is FYNZKYHTFFVVQS-BGKUMUJYSA-N. The full InChI is InChI=1S/C28H24F7N3O6/c1-13-7-8-37(12-20(39)28(33,34)35)26(42)23(13)38-11-17(21-18(29)9-16(43-2)10-19(21)30)22(25(38)41)36-24(40)14-3-5-15(6-4-14)44-27(31)32/h3-10,17,20,22,27,39H,11-12H2,1-2H3,(H,36,40)/t17-,20?,22-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 631.50 g/mol, XLogP of 3.90, 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-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).