(3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C22H18F4N4O3 — CID 89476567

IUPAC(3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1
InChIInChI=1S/C22H18F4N4O3/c23-15-4-2-5-16(9-15)30-18(13-3-1-6-17(7-13)33-12-22(24,25)26)10-19(29-30)28-21(32)14-8-20(31)27-11-14/h1-7,9-10,14H,8,11-12H2,(H,27,31)(H,28,29,32)/t14-/m1/s1
InChIKeyZMNZIWSAQWRHHU-CQSZACIVSA-N
MW462.40 g/mol
LogP3.69
Rot. Bonds6

About (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476567) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476567
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name(3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1
InChIInChI=1S/C22H18F4N4O3/c23-15-4-2-5-16(9-15)30-18(13-3-1-6-17(7-13)33-12-22(24,25)26)10-19(29-30)28-21(32)14-8-20(31)27-11-14/h1-7,9-10,14H,8,11-12H2,(H,27,31)(H,28,29,32)/t14-/m1/s1
InChIKeyZMNZIWSAQWRHHU-CQSZACIVSA-N
XLogP3.69
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476567) is (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1.
What is the InChIKey of (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZMNZIWSAQWRHHU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c23-15-4-2-5-16(9-15)30-18(13-3-1-6-17(7-13)33-12-22(24,25)26)10-19(29-30)28-21(32)14-8-20(31)27-11-14/h1-7,9-10,14H,8,11-12H2,(H,27,31)(H,28,29,32)/t14-/m1/s1.
What are the key properties of (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-(3-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).