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

C25H21F4N3O5 — CID 169319357

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1ccnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1
InChIInChI=1S/C25H21F4N3O5/c1-35-15-7-8-30-20(11-15)32-12-17(21-18(26)9-16(36-2)10-19(21)27)22(24(32)34)31-23(33)13-3-5-14(6-4-13)37-25(28)29/h3-11,17,22,25H,12H2,1-2H3,(H,31,33)/t17-,22-/m0/s1
InChIKeyGRJARZPGFGZXGS-JTSKRJEESA-N
MW519.45 g/mol
LogP3.91
Rot. Bonds8

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319357) has the molecular formula C25H21F4N3O5 and a molecular weight of 519.45 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319357
Molecular FormulaC25H21F4N3O5
Molecular Weight519.45 g/mol
Exact Mass519.14
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1ccnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1
InChIInChI=1S/C25H21F4N3O5/c1-35-15-7-8-30-20(11-15)32-12-17(21-18(26)9-16(36-2)10-19(21)27)22(24(32)34)31-23(33)13-3-5-14(6-4-13)37-25(28)29/h3-11,17,22,25H,12H2,1-2H3,(H,31,33)/t17-,22-/m0/s1
InChIKeyGRJARZPGFGZXGS-JTSKRJEESA-N
XLogP3.91
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319357) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-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-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide is COc1ccnc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)F)cc3)C2=O)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is GRJARZPGFGZXGS-JTSKRJEESA-N. The full InChI is InChI=1S/C25H21F4N3O5/c1-35-15-7-8-30-20(11-15)32-12-17(21-18(26)9-16(36-2)10-19(21)27)22(24(32)34)31-23(33)13-3-5-14(6-4-13)37-25(28)29/h3-11,17,22,25H,12H2,1-2H3,(H,31,33)/t17-,22-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 519.45 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxy-2-pyridinyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).