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

C23H21F3N4O3 — CID 89477017

IUPAC(3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C23H21F3N4O3/c1-13-6-8-16(9-7-13)30-19(15-4-3-5-17(10-15)33-23(24,25)26)11-20(29-30)28-22(32)18-12-27-21(31)14(18)2/h3-11,14,18H,12H2,1-2H3,(H,27,31)(H,28,29,32)/t14-,18+/m1/s1
InChIKeyIMGDZBMAYKMDRO-KDOFPFPSSA-N
MW458.44 g/mol
LogP4.07
Rot. Bonds5

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

(3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89477017) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89477017
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name(3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C23H21F3N4O3/c1-13-6-8-16(9-7-13)30-19(15-4-3-5-17(10-15)33-23(24,25)26)11-20(29-30)28-22(32)18-12-27-21(31)14(18)2/h3-11,14,18H,12H2,1-2H3,(H,27,31)(H,28,29,32)/t14-,18+/m1/s1
InChIKeyIMGDZBMAYKMDRO-KDOFPFPSSA-N
XLogP4.07
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89477017) is (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IMGDZBMAYKMDRO-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-13-6-8-16(9-7-13)30-19(15-4-3-5-17(10-15)33-23(24,25)26)11-20(29-30)28-22(32)18-12-27-21(31)14(18)2/h3-11,14,18H,12H2,1-2H3,(H,27,31)(H,28,29,32)/t14-,18+/m1/s1.
What are the key properties of (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-methyl-N-[1-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89477017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).