[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

C20H15F7N2O4 — CID 118570495

IUPAC[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)O[C@@]1(O)CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H15F7N2O4/c21-14-1-3-15(4-2-14)29-6-5-18(32,16(29)30)33-17(31)28-10-11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h1-4,7-9,32H,5-6,10H2,(H,28,31)/t18-/m0/s1
InChIKeyMPGYEAXUUKCLLG-SFHVURJKSA-N
MW480.34 g/mol
LogP4.22
Rot. Bonds4

About [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate

[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 118570495) has the molecular formula C20H15F7N2O4 and a molecular weight of 480.34 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID118570495
Molecular FormulaC20H15F7N2O4
Molecular Weight480.34 g/mol
Exact Mass480.09
IUPAC Name[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)O[C@@]1(O)CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H15F7N2O4/c21-14-1-3-15(4-2-14)29-6-5-18(32,16(29)30)33-17(31)28-10-11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h1-4,7-9,32H,5-6,10H2,(H,28,31)/t18-/m0/s1
InChIKeyMPGYEAXUUKCLLG-SFHVURJKSA-N
XLogP4.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (CID 118570495) is [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)O[C@@]1(O)CCN(c2ccc(F)cc2)C1=O.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is MPGYEAXUUKCLLG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H15F7N2O4/c21-14-1-3-15(4-2-14)29-6-5-18(32,16(29)30)33-17(31)28-10-11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h1-4,7-9,32H,5-6,10H2,(H,28,31)/t18-/m0/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
[(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 480.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 118570495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).