[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C21H17F7N2O3 — CID 171507144

IUPAC[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESC[C@@H]1CCC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C21H17F7N2O3/c1-11-3-8-17(31)30(11)16-10-12(20(23,24)25)9-15(21(26,27)28)18(16)33-19(32)29(2)14-6-4-13(22)5-7-14/h4-7,9-11H,3,8H2,1-2H3/t11-/m1/s1
InChIKeyFHLBKDFZAOQHEC-LLVKDONJSA-N
MW478.36 g/mol
LogP6.01
Rot. Bonds3

About [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507144) has the molecular formula C21H17F7N2O3 and a molecular weight of 478.36 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
PubChem CID171507144
Molecular FormulaC21H17F7N2O3
Molecular Weight478.36 g/mol
Exact Mass478.11
IUPAC Name[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
SMILESC[C@@H]1CCC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C21H17F7N2O3/c1-11-3-8-17(31)30(11)16-10-12(20(23,24)25)9-15(21(26,27)28)18(16)33-19(32)29(2)14-6-4-13(22)5-7-14/h4-7,9-11H,3,8H2,1-2H3/t11-/m1/s1
InChIKeyFHLBKDFZAOQHEC-LLVKDONJSA-N
XLogP6.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507144) is [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is C[C@@H]1CCC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1OC(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is FHLBKDFZAOQHEC-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17F7N2O3/c1-11-3-8-17(31)30(11)16-10-12(20(23,24)25)9-15(21(26,27)28)18(16)33-19(32)29(2)14-6-4-13(22)5-7-14/h4-7,9-11H,3,8H2,1-2H3/t11-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 478.36 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).