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

C22H18F4N4O3 — CID 71287729

IUPAC(3R,4R)-N-[1-(4-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(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H18F4N4O3/c1-12-17(11-27-20(12)31)21(32)28-19-10-18(30(29-19)15-7-5-14(23)6-8-15)13-3-2-4-16(9-13)33-22(24,25)26/h2-10,12,17H,11H2,1H3,(H,27,31)(H,28,29,32)/t12-,17+/m1/s1
InChIKeyOBKZLZJVTIMKAY-PXAZEXFGSA-N
MW462.40 g/mol
LogP3.90
Rot. Bonds5

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

(3R,4R)-N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 71287729) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is (3R,4R)-N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID71287729
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name(3R,4R)-N-[1-(4-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(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H18F4N4O3/c1-12-17(11-27-20(12)31)21(32)28-19-10-18(30(29-19)15-7-5-14(23)6-8-15)13-3-2-4-16(9-13)33-22(24,25)26/h2-10,12,17H,11H2,1H3,(H,27,31)(H,28,29,32)/t12-,17+/m1/s1
InChIKeyOBKZLZJVTIMKAY-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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Related Compounds

CID 146226305
CID 146226305
CID 71287722
CID 71287722
CID 71287723
CID 71287723
CID 71287724
CID 71287724
CID 71287780
CID 71287780
CID 71287825
CID 71287825
CID 71287884
CID 71287884
CID 71510275
CID 71510275
CID 71510401
CID 71510401
CID 71510402
CID 71510402
CID 89465736
CID 89465736
CID 89476561
CID 89476561

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 71287729) is (3R,4R)-N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[1-(4-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(-c2ccc(F)cc2)n1.
What is the InChIKey of (3R,4R)-N-[1-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OBKZLZJVTIMKAY-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)15-7-5-14(23)6-8-15)13-3-2-4-16(9-13)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-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
(3R,4R)-N-[1-(4-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-(4-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71287729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).