2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide

C40H38F2N4O2 — CID 20773836

IUPAC2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide
SMILESCC(F)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)NCc4cccnc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C40H38F2N4O2/c1-40(41,42)33-17-13-31(14-18-33)35-11-5-6-12-36(35)38(47)45-34-19-15-29(16-20-34)30-21-24-46(25-22-30)37(32-9-3-2-4-10-32)39(48)44-27-28-8-7-23-43-26-28/h2-20,23,26,30,37H,21-22,24-25,27H2,1H3,(H,44,48)(H,45,47)
InChIKeySHRRDIJYESHFRW-UHFFFAOYSA-N
MW644.77 g/mol
LogP8.35
Rot. Bonds10

About 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide

2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide (PubChem CID 20773836) has the molecular formula C40H38F2N4O2 and a molecular weight of 644.77 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide
PubChem CID20773836
Molecular FormulaC40H38F2N4O2
Molecular Weight644.77 g/mol
Exact Mass644.30
IUPAC Name2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide
SMILESCC(F)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)NCc4cccnc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C40H38F2N4O2/c1-40(41,42)33-17-13-31(14-18-33)35-11-5-6-12-36(35)38(47)45-34-19-15-29(16-20-34)30-21-24-46(25-22-30)37(32-9-3-2-4-10-32)39(48)44-27-28-8-7-23-43-26-28/h2-20,23,26,30,37H,21-22,24-25,27H2,1H3,(H,44,48)(H,45,47)
InChIKeySHRRDIJYESHFRW-UHFFFAOYSA-N
XLogP8.35
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Jnj-31020028
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide?
The IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide (CID 20773836) is 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide is CC(F)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)NCc4cccnc4)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide?
The InChIKey is SHRRDIJYESHFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N4O2/c1-40(41,42)33-17-13-31(14-18-33)35-11-5-6-12-36(35)38(47)45-34-19-15-29(16-20-34)30-21-24-46(25-22-30)37(32-9-3-2-4-10-32)39(48)44-27-28-8-7-23-43-26-28/h2-20,23,26,30,37H,21-22,24-25,27H2,1H3,(H,44,48)(H,45,47).
What are the key properties of 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide?
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide has a molecular weight of 644.77 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 20773836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).