(3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one

C23H23Cl2F3N2O2 — CID 68693047

IUPAC(3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
SMILESO=C1[C@H](Cc2c(Cl)cc(-c3ccc(OC(F)(F)F)cc3)cc2Cl)CCN1C1CCNCC1
InChIInChI=1S/C23H23Cl2F3N2O2/c24-20-12-16(14-1-3-18(4-2-14)32-23(26,27)28)13-21(25)19(20)11-15-7-10-30(22(15)31)17-5-8-29-9-6-17/h1-4,12-13,15,17,29H,5-11H2/t15-/m0/s1
InChIKeyPOQXHPHQAKZNSX-HNNXBMFYSA-N
MW487.35 g/mol
LogP5.70
Rot. Bonds5

About (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one

(3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one (PubChem CID 68693047) has the molecular formula C23H23Cl2F3N2O2 and a molecular weight of 487.35 g/mol. Its IUPAC name is (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
PubChem CID68693047
Molecular FormulaC23H23Cl2F3N2O2
Molecular Weight487.35 g/mol
Exact Mass486.11
IUPAC Name(3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
SMILESO=C1[C@H](Cc2c(Cl)cc(-c3ccc(OC(F)(F)F)cc3)cc2Cl)CCN1C1CCNCC1
InChIInChI=1S/C23H23Cl2F3N2O2/c24-20-12-16(14-1-3-18(4-2-14)32-23(26,27)28)13-21(25)19(20)11-15-7-10-30(22(15)31)17-5-8-29-9-6-17/h1-4,12-13,15,17,29H,5-11H2/t15-/m0/s1
InChIKeyPOQXHPHQAKZNSX-HNNXBMFYSA-N
XLogP5.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one (CID 68693047) is (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one is O=C1[C@H](Cc2c(Cl)cc(-c3ccc(OC(F)(F)F)cc3)cc2Cl)CCN1C1CCNCC1.
What is the InChIKey of (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The InChIKey is POQXHPHQAKZNSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O2/c24-20-12-16(14-1-3-18(4-2-14)32-23(26,27)28)13-21(25)19(20)11-15-7-10-30(22(15)31)17-5-8-29-9-6-17/h1-4,12-13,15,17,29H,5-11H2/t15-/m0/s1.
What are the key properties of (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
(3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one has a molecular weight of 487.35 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one is sourced from PubChem (CID 68693047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).