1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one

C19H23F6NO2 — CID 57473822

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(CCCO)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H23F6NO2/c1-12(2)17(4-3-7-27)5-6-26(16(17)28)11-13-8-14(18(20,21)22)10-15(9-13)19(23,24)25/h8-10,12,27H,3-7,11H2,1-2H3
InChIKeyQMXRCEAYAIRMMB-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.87
Rot. Bonds6

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one (PubChem CID 57473822) has the molecular formula C19H23F6NO2 and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one
PubChem CID57473822
Molecular FormulaC19H23F6NO2
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(CCCO)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H23F6NO2/c1-12(2)17(4-3-7-27)5-6-26(16(17)28)11-13-8-14(18(20,21)22)10-15(9-13)19(23,24)25/h8-10,12,27H,3-7,11H2,1-2H3
InChIKeyQMXRCEAYAIRMMB-UHFFFAOYSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one (CID 57473822) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one is CC(C)C1(CCCO)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one?
The InChIKey is QMXRCEAYAIRMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6NO2/c1-12(2)17(4-3-7-27)5-6-26(16(17)28)11-13-8-14(18(20,21)22)10-15(9-13)19(23,24)25/h8-10,12,27H,3-7,11H2,1-2H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one has a molecular weight of 411.39 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-hydroxypropyl)-3-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 57473822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).