2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

C40H36F3N3O2 — CID 58495999

IUPAC2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1ccc(C2CCN(C(C(=O)NCc3cccnc3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H36F3N3O2/c41-40(42,43)34-18-16-32(17-19-34)35-10-4-5-11-36(35)37(47)25-28-12-14-30(15-13-28)31-20-23-46(24-21-31)38(33-8-2-1-3-9-33)39(48)45-27-29-7-6-22-44-26-29/h1-19,22,26,31,38H,20-21,23-25,27H2,(H,45,48)
InChIKeyDOQRTLDMEAYLFD-UHFFFAOYSA-N
MW647.74 g/mol
LogP8.43
Rot. Bonds10

About 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 58495999) has the molecular formula C40H36F3N3O2 and a molecular weight of 647.74 g/mol. Its IUPAC name is 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID58495999
Molecular FormulaC40H36F3N3O2
Molecular Weight647.74 g/mol
Exact Mass647.28
IUPAC Name2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cc1ccc(C2CCN(C(C(=O)NCc3cccnc3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H36F3N3O2/c41-40(42,43)34-18-16-32(17-19-34)35-10-4-5-11-36(35)37(47)25-28-12-14-30(15-13-28)31-20-23-46(24-21-31)38(33-8-2-1-3-9-33)39(48)45-27-29-7-6-22-44-26-29/h1-19,22,26,31,38H,20-21,23-25,27H2,(H,45,48)
InChIKeyDOQRTLDMEAYLFD-UHFFFAOYSA-N
XLogP8.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Jnj-31020028
CID 25134625
N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 44520886
N-[4-[4-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
CID 25151875
(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
1N,1N-dimethyl-4-{4-ethylcarbamoylphenyl[8-(2-pyridylmethyl)-(1R,5S)-8-azabicyclo[3.2.1]oct-3-yliden]methyl}benzamide
CID 44395606
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(fluoro(4-fluorophenyl)methyl) piperidine-1-carbonyl)picolinamide
CID 66710312
Tc-6987
CID 44511587
Cathepsin Inhibitor, Column 2 Row 1
CID 71463525
Cathepsin Inhibitor, Column 2 Row 2
CID 71463526
Cathepsin Inhibitor, Column 2 Row 3
CID 71463527
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 57395445

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide (CID 58495999) is 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide is O=C(Cc1ccc(C2CCN(C(C(=O)NCc3cccnc3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is DOQRTLDMEAYLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F3N3O2/c41-40(42,43)34-18-16-32(17-19-34)35-10-4-5-11-36(35)37(47)25-28-12-14-30(15-13-28)31-20-23-46(24-21-31)38(33-8-2-1-3-9-33)39(48)45-27-29-7-6-22-44-26-29/h1-19,22,26,31,38H,20-21,23-25,27H2,(H,45,48).
What are the key properties of 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?
2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 647.74 g/mol, XLogP of 8.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 58495999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).