(3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C22H18F4N4O3 — CID 89476568

IUPAC(3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(F)ccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H18F4N4O3/c1-12-7-15(23)5-6-17(12)30-18(13-3-2-4-16(8-13)33-22(24,25)26)10-19(29-30)28-21(32)14-9-20(31)27-11-14/h2-8,10,14H,9,11H2,1H3,(H,27,31)(H,28,29,32)/t14-/m1/s1
InChIKeyOYIKBJYJXUNCGH-CQSZACIVSA-N
MW462.40 g/mol
LogP3.96
Rot. Bonds5

About (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476568) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476568
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name(3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(F)ccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H18F4N4O3/c1-12-7-15(23)5-6-17(12)30-18(13-3-2-4-16(8-13)33-22(24,25)26)10-19(29-30)28-21(32)14-9-20(31)27-11-14/h2-8,10,14H,9,11H2,1H3,(H,27,31)(H,28,29,32)/t14-/m1/s1
InChIKeyOYIKBJYJXUNCGH-CQSZACIVSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476568) is (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(F)ccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OYIKBJYJXUNCGH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c1-12-7-15(23)5-6-17(12)30-18(13-3-2-4-16(8-13)33-22(24,25)26)10-19(29-30)28-21(32)14-9-20(31)27-11-14/h2-8,10,14H,9,11H2,1H3,(H,27,31)(H,28,29,32)/t14-/m1/s1.
What are the key properties of (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-(4-fluoro-2-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).