1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one

C26H25Cl2F6NO3 — CID 11387686

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25Cl2F6NO3/c27-20-5-4-17(12-21(20)28)24(6-8-38-23-3-1-2-7-37-23)13-22(36)35(15-24)14-16-9-18(25(29,30)31)11-19(10-16)26(32,33)34/h4-5,9-12,23H,1-3,6-8,13-15H2
InChIKeyLITYNGATDTWZOS-UHFFFAOYSA-N
MW584.38 g/mol
LogP7.63
Rot. Bonds7

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one (PubChem CID 11387686) has the molecular formula C26H25Cl2F6NO3 and a molecular weight of 584.38 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
PubChem CID11387686
Molecular FormulaC26H25Cl2F6NO3
Molecular Weight584.38 g/mol
Exact Mass583.11
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25Cl2F6NO3/c27-20-5-4-17(12-21(20)28)24(6-8-38-23-3-1-2-7-37-23)13-22(36)35(15-24)14-16-9-18(25(29,30)31)11-19(10-16)26(32,33)34/h4-5,9-12,23H,1-3,6-8,13-15H2
InChIKeyLITYNGATDTWZOS-UHFFFAOYSA-N
XLogP7.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.38
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one (CID 11387686) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one is O=C1CC(CCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one?
The InChIKey is LITYNGATDTWZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F6NO3/c27-20-5-4-17(12-21(20)28)24(6-8-38-23-3-1-2-7-37-23)13-22(36)35(15-24)14-16-9-18(25(29,30)31)11-19(10-16)26(32,33)34/h4-5,9-12,23H,1-3,6-8,13-15H2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one has a molecular weight of 584.38 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 11387686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).