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

C29H28F4N4O4 — CID 169319364

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccc(C4CCCNC4)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C29H28F4N4O4/c1-40-19-12-21(30)25(22(31)13-19)20-15-37(24-6-2-5-23(35-24)17-4-3-11-34-14-17)28(39)26(20)36-27(38)16-7-9-18(10-8-16)41-29(32)33/h2,5-10,12-13,17,20,26,29,34H,3-4,11,14-15H2,1H3,(H,36,38)/t17?,20-,26-/m0/s1
InChIKeyVQLUTVQZVMOABP-UPCPLOANSA-N
MW572.56 g/mol
LogP4.37
Rot. Bonds8

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide (PubChem CID 169319364) has the molecular formula C29H28F4N4O4 and a molecular weight of 572.56 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide
PubChem CID169319364
Molecular FormulaC29H28F4N4O4
Molecular Weight572.56 g/mol
Exact Mass572.20
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccc(C4CCCNC4)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C29H28F4N4O4/c1-40-19-12-21(30)25(22(31)13-19)20-15-37(24-6-2-5-23(35-24)17-4-3-11-34-14-17)28(39)26(20)36-27(38)16-7-9-18(10-8-16)41-29(32)33/h2,5-10,12-13,17,20,26,29,34H,3-4,11,14-15H2,1H3,(H,36,38)/t17?,20-,26-/m0/s1
InChIKeyVQLUTVQZVMOABP-UPCPLOANSA-N
XLogP4.37
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
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)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide (CID 169319364) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccc(C4CCCNC4)n3)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)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide?
The InChIKey is VQLUTVQZVMOABP-UPCPLOANSA-N. The full InChI is InChI=1S/C29H28F4N4O4/c1-40-19-12-21(30)25(22(31)13-19)20-15-37(24-6-2-5-23(35-24)17-4-3-11-34-14-17)28(39)26(20)36-27(38)16-7-9-18(10-8-16)41-29(32)33/h2,5-10,12-13,17,20,26,29,34H,3-4,11,14-15H2,1H3,(H,36,38)/t17?,20-,26-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide has a molecular weight of 572.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 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)-2-oxo-1-(6-piperidin-3-yl-2-pyridinyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).