(3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

C22H18F4N4O3 — CID 71287825

IUPAC(3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H18F4N4O3/c1-12-17(11-27-20(12)31)21(32)28-19-10-18(30(29-19)15-6-3-5-14(23)9-15)13-4-2-7-16(8-13)33-22(24,25)26/h2-10,12,17H,11H2,1H3,(H,27,31)(H,28,29,32)/t12-,17+/m1/s1
InChIKeyKDWJRZJIHLRSGK-PXAZEXFGSA-N
MW462.40 g/mol
LogP3.90
Rot. Bonds5

About (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

(3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 71287825) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID71287825
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name(3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H18F4N4O3/c1-12-17(11-27-20(12)31)21(32)28-19-10-18(30(29-19)15-6-3-5-14(23)9-15)13-4-2-7-16(8-13)33-22(24,25)26/h2-10,12,17H,11H2,1H3,(H,27,31)(H,28,29,32)/t12-,17+/m1/s1
InChIKeyKDWJRZJIHLRSGK-PXAZEXFGSA-N
XLogP3.90
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 71287825) is (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(F)c2)n1.
What is the InChIKey of (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KDWJRZJIHLRSGK-PXAZEXFGSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c1-12-17(11-27-20(12)31)21(32)28-19-10-18(30(29-19)15-6-3-5-14(23)9-15)13-4-2-7-16(8-13)33-22(24,25)26/h2-10,12,17H,11H2,1H3,(H,27,31)(H,28,29,32)/t12-,17+/m1/s1.
What are the key properties of (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
(3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71287825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).