(2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide

C23H21F3N4O3 — CID 89476634

IUPAC(2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESO=C1CC[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)N1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)14-33-13-15-5-4-6-16(11-15)19-12-20(28-22(32)18-9-10-21(31)27-18)29-30(19)17-7-2-1-3-8-17/h1-8,11-12,18H,9-10,13-14H2,(H,27,31)(H,28,29,32)/t18-/m1/s1
InChIKeyXPQWXVLDGJATDD-GOSISDBHSA-N
MW458.44 g/mol
LogP3.84
Rot. Bonds7

About (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide

(2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 89476634) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID89476634
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name(2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESO=C1CC[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)N1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)14-33-13-15-5-4-6-16(11-15)19-12-20(28-22(32)18-9-10-21(31)27-18)29-30(19)17-7-2-1-3-8-17/h1-8,11-12,18H,9-10,13-14H2,(H,27,31)(H,28,29,32)/t18-/m1/s1
InChIKeyXPQWXVLDGJATDD-GOSISDBHSA-N
XLogP3.84
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 89476634) is (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide is O=C1CC[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)N1.
What is the InChIKey of (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is XPQWXVLDGJATDD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)14-33-13-15-5-4-6-16(11-15)19-12-20(28-22(32)18-9-10-21(31)27-18)29-30(19)17-7-2-1-3-8-17/h1-8,11-12,18H,9-10,13-14H2,(H,27,31)(H,28,29,32)/t18-/m1/s1.
What are the key properties of (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89476634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).