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

C23H23Cl2F3N2O2 — CID 68693048

IUPAC3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
SMILESO=C1C(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
InChIKeyPOQXHPHQAKZNSX-UHFFFAOYSA-N
MW487.35 g/mol
LogP5.70
Rot. Bonds5

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

3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one (PubChem CID 68693048) has the molecular formula C23H23Cl2F3N2O2 and a molecular weight of 487.35 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
PubChem CID68693048
Molecular FormulaC23H23Cl2F3N2O2
Molecular Weight487.35 g/mol
Exact Mass486.11
IUPAC Name3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
SMILESO=C1C(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
InChIKeyPOQXHPHQAKZNSX-UHFFFAOYSA-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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Related Compounds

tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 141189386
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
4-[(3R)-3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
CID 24852107
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789
[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate
CID 66671733
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
4-[3-[[2,6-dichloro-4-(4-propan-2-yloxyphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
CID 66671800
1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one
CID 66621816
3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one
CID 66621934
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 143568193

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The IUPAC name of 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one (CID 68693048) is 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one.
What is the SMILES notation for 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The canonical SMILES for 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one is O=C1C(Cc2c(Cl)cc(-c3ccc(OC(F)(F)F)cc3)cc2Cl)CCN1C1CCNCC1.
What is the InChIKey of 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
The InChIKey is POQXHPHQAKZNSX-UHFFFAOYSA-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.
What are the key properties of 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one?
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 3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one is sourced from PubChem (CID 68693048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).