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

C40H38F2N4O2 — CID 20773835

IUPAC2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide
SMILESCC(F)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)NCc4ccccn4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C40H38F2N4O2/c1-40(41,42)32-18-14-30(15-19-32)35-12-5-6-13-36(35)38(47)45-33-20-16-28(17-21-33)29-22-25-46(26-23-29)37(31-9-3-2-4-10-31)39(48)44-27-34-11-7-8-24-43-34/h2-21,24,29,37H,22-23,25-27H2,1H3,(H,44,48)(H,45,47)
InChIKeyPMUCNAPLKUCZOG-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-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide

2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide (PubChem CID 20773835) 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-2-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-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide
PubChem CID20773835
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-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide
SMILESCC(F)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)NCc4ccccn4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C40H38F2N4O2/c1-40(41,42)32-18-14-30(15-19-32)35-12-5-6-13-36(35)38(47)45-33-20-16-28(17-21-33)29-22-25-46(26-23-29)37(31-9-3-2-4-10-31)39(48)44-27-34-11-7-8-24-43-34/h2-21,24,29,37H,22-23,25-27H2,1H3,(H,44,48)(H,45,47)
InChIKeyPMUCNAPLKUCZOG-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-2-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-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide (CID 20773835) is 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-2-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-2-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-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide is CC(F)(F)c1ccc(-c2ccccc2C(=O)Nc2ccc(C3CCN(C(C(=O)NCc4ccccn4)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide?
The InChIKey is PMUCNAPLKUCZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N4O2/c1-40(41,42)32-18-14-30(15-19-32)35-12-5-6-13-36(35)38(47)45-33-20-16-28(17-21-33)29-22-25-46(26-23-29)37(31-9-3-2-4-10-31)39(48)44-27-34-11-7-8-24-43-34/h2-21,24,29,37H,22-23,25-27H2,1H3,(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-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide?
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-oxo-1-phenyl-2-(pyridin-2-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-2-ylmethylamino)ethyl]piperidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 20773835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).