[(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate

C20H17ClF4N2O4 — CID 118570573

IUPAC[(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cc(F)cc(Cl)c1)O[C@@]1(O)CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H17ClF4N2O4/c21-14-8-12(9-15(22)11-14)4-6-26-18(29)31-19(30)5-7-27(17(19)28)16-3-1-2-13(10-16)20(23,24)25/h1-3,8-11,30H,4-7H2,(H,26,29)/t19-/m0/s1
InChIKeyQYHLEJMHJRFOSH-IBGZPJMESA-N
MW460.81 g/mol
LogP3.89
Rot. Bonds5

About [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate

[(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate (PubChem CID 118570573) has the molecular formula C20H17ClF4N2O4 and a molecular weight of 460.81 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate
PubChem CID118570573
Molecular FormulaC20H17ClF4N2O4
Molecular Weight460.81 g/mol
Exact Mass460.08
IUPAC Name[(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cc(F)cc(Cl)c1)O[C@@]1(O)CCN(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H17ClF4N2O4/c21-14-8-12(9-15(22)11-14)4-6-26-18(29)31-19(30)5-7-27(17(19)28)16-3-1-2-13(10-16)20(23,24)25/h1-3,8-11,30H,4-7H2,(H,26,29)/t19-/m0/s1
InChIKeyQYHLEJMHJRFOSH-IBGZPJMESA-N
XLogP3.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 53.89
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)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate?
The IUPAC name of [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate (CID 118570573) is [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate?
The canonical SMILES for [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate is O=C(NCCc1cc(F)cc(Cl)c1)O[C@@]1(O)CCN(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate?
The InChIKey is QYHLEJMHJRFOSH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClF4N2O4/c21-14-8-12(9-15(22)11-14)4-6-26-18(29)31-19(30)5-7-27(17(19)28)16-3-1-2-13(10-16)20(23,24)25/h1-3,8-11,30H,4-7H2,(H,26,29)/t19-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate?
[(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate has a molecular weight of 460.81 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] N-[2-(3-chloro-5-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 118570573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).