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

C40H36F3N3O2 — CID 58495988

IUPAC2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cc1ccc(C2CCN(C(C(=O)NCc3ccccn3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H36F3N3O2/c41-40(42,43)33-19-17-31(18-20-33)35-11-4-5-12-36(35)37(47)26-28-13-15-29(16-14-28)30-21-24-46(25-22-30)38(32-8-2-1-3-9-32)39(48)45-27-34-10-6-7-23-44-34/h1-20,23,30,38H,21-22,24-27H2,(H,45,48)
InChIKeyRLQLOEHWYYBGDU-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-2-ylmethyl)acetamide

2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 58495988) 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-2-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-2-ylmethyl)acetamide
PubChem CID58495988
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-2-ylmethyl)acetamide
SMILESO=C(Cc1ccc(C2CCN(C(C(=O)NCc3ccccn3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H36F3N3O2/c41-40(42,43)33-19-17-31(18-20-33)35-11-4-5-12-36(35)37(47)26-28-13-15-29(16-14-28)30-21-24-46(25-22-30)38(32-8-2-1-3-9-32)39(48)45-27-34-10-6-7-23-44-34/h1-20,23,30,38H,21-22,24-27H2,(H,45,48)
InChIKeyRLQLOEHWYYBGDU-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

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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-2-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-2-ylmethyl)acetamide (CID 58495988) is 2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-2-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-2-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-2-ylmethyl)acetamide is O=C(Cc1ccc(C2CCN(C(C(=O)NCc3ccccn3)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-2-ylmethyl)acetamide?
The InChIKey is RLQLOEHWYYBGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F3N3O2/c41-40(42,43)33-19-17-31(18-20-33)35-11-4-5-12-36(35)37(47)26-28-13-15-29(16-14-28)30-21-24-46(25-22-30)38(32-8-2-1-3-9-32)39(48)45-27-34-10-6-7-23-44-34/h1-20,23,30,38H,21-22,24-27H2,(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-2-ylmethyl)acetamide?
2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenyl-N-(pyridin-2-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-2-ylmethyl)acetamide is sourced from PubChem (CID 58495988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).