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

C26H20F7N3O4 — CID 169319283

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(C)ccc3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C26H20F7N3O4/c1-12-3-8-17(26(31,32)33)22(34-12)36-11-16(20-18(27)9-15(39-2)10-19(20)28)21(24(36)38)35-23(37)13-4-6-14(7-5-13)40-25(29)30/h3-10,16,21,25H,11H2,1-2H3,(H,35,37)/t16-,21-/m0/s1
InChIKeyCWYZCJUSCGIHPQ-KKSFZXQISA-N
MW571.45 g/mol
LogP5.23
Rot. Bonds7

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319283) has the molecular formula C26H20F7N3O4 and a molecular weight of 571.45 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319283
Molecular FormulaC26H20F7N3O4
Molecular Weight571.45 g/mol
Exact Mass571.13
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(C)ccc3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C26H20F7N3O4/c1-12-3-8-17(26(31,32)33)22(34-12)36-11-16(20-18(27)9-15(39-2)10-19(20)28)21(24(36)38)35-23(37)13-4-6-14(7-5-13)40-25(29)30/h3-10,16,21,25H,11H2,1-2H3,(H,35,37)/t16-,21-/m0/s1
InChIKeyCWYZCJUSCGIHPQ-KKSFZXQISA-N
XLogP5.23
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319283) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nc(C)ccc3C(F)(F)F)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-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is CWYZCJUSCGIHPQ-KKSFZXQISA-N. The full InChI is InChI=1S/C26H20F7N3O4/c1-12-3-8-17(26(31,32)33)22(34-12)36-11-16(20-18(27)9-15(39-2)10-19(20)28)21(24(36)38)35-23(37)13-4-6-14(7-5-13)40-25(29)30/h3-10,16,21,25H,11H2,1-2H3,(H,35,37)/t16-,21-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 571.45 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).