3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one

C25H28ClF3N2O2 — CID 71153746

IUPAC3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one
SMILESCC1(C)CCC(N2CCC(Cc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3Cl)C2=O)CC1
InChIInChI=1S/C25H28ClF3N2O2/c1-24(2)10-7-19(8-11-24)31-12-9-17(23(31)32)13-16-3-5-20(14-21(16)26)33-22-6-4-18(15-30-22)25(27,28)29/h3-6,14-15,17,19H,7-13H2,1-2H3
InChIKeyPHDBXFUNIGQFQI-UHFFFAOYSA-N
MW480.96 g/mol
LogP6.91
Rot. Bonds5

About 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one

3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one (PubChem CID 71153746) has the molecular formula C25H28ClF3N2O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one
PubChem CID71153746
Molecular FormulaC25H28ClF3N2O2
Molecular Weight480.96 g/mol
Exact Mass480.18
IUPAC Name3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one
SMILESCC1(C)CCC(N2CCC(Cc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3Cl)C2=O)CC1
InChIInChI=1S/C25H28ClF3N2O2/c1-24(2)10-7-19(8-11-24)31-12-9-17(23(31)32)13-16-3-5-20(14-21(16)26)33-22-6-4-18(15-30-22)25(27,28)29/h3-6,14-15,17,19H,7-13H2,1-2H3
InChIKeyPHDBXFUNIGQFQI-UHFFFAOYSA-N
XLogP6.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one with MolForge

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Related Compounds

3-[[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenoxy]methyl]benzoic acid
CID 11955702
[4-[(5-tert-butyl-2-pyridinyl)oxy]-2-chlorophenyl]methanamine
CID 107875401
8-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene
CID 134221023
[4-[3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidin-1-yl] N-methylcarbamate
CID 66671733
3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 59299374
(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061053
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 141189386
(4-hydroxy-4-methylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273886
2-[(1-cyanopyrrolidin-3-yl)methyl]-N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenesulfonamide
CID 175357677
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
CID 68693048

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one?
The IUPAC name of 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one (CID 71153746) is 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one?
The canonical SMILES for 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one is CC1(C)CCC(N2CCC(Cc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3Cl)C2=O)CC1.
What is the InChIKey of 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one?
The InChIKey is PHDBXFUNIGQFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N2O2/c1-24(2)10-7-19(8-11-24)31-12-9-17(23(31)32)13-16-3-5-20(14-21(16)26)33-22-6-4-18(15-30-22)25(27,28)29/h3-6,14-15,17,19H,7-13H2,1-2H3.
What are the key properties of 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one?
3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one has a molecular weight of 480.96 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-(4,4-dimethylcyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 71153746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).