(3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C24H23F3N4O4 — CID 89476747

IUPAC(3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1
InChIInChI=1S/C24H23F3N4O4/c1-34-19-7-3-6-18(10-19)31-20(11-21(30-31)29-23(33)17-9-22(32)28-12-17)16-5-2-4-15(8-16)13-35-14-24(25,26)27/h2-8,10-11,17H,9,12-14H2,1H3,(H,28,32)(H,29,30,33)/t17-/m0/s1
InChIKeyKCQXLSRQPMROEP-KRWDZBQOSA-N
MW488.47 g/mol
LogP3.70
Rot. Bonds8

About (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476747) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476747
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name(3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1
InChIInChI=1S/C24H23F3N4O4/c1-34-19-7-3-6-18(10-19)31-20(11-21(30-31)29-23(33)17-9-22(32)28-12-17)16-5-2-4-15(8-16)13-35-14-24(25,26)27/h2-8,10-11,17H,9,12-14H2,1H3,(H,28,32)(H,29,30,33)/t17-/m0/s1
InChIKeyKCQXLSRQPMROEP-KRWDZBQOSA-N
XLogP3.70
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-Methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-yl]-3-(3-methoxyphenyl)urea
CID 2810120
(S)-5-Oxopyrrolidine-3-carboxylic acid{1-(4-chlorophenyl)-5-[3-fluoro-5-((R)-2,2,2-trifluoro-1-methylethoxymethyl)phenyl]-1H-pyrazol-3-yl}amide
CID 71287720
(S)-5-Oxopyrrolidine-3-carboxylic acid {1-(4-chlorophenyl)-5-[3-((R)-2,2,2-trifluoro-1-methylethoxymethyl)phenyl]-1H-pyrazol-3-yl}amide
CID 71287721
(S)-5-Oxopyrrolidine-3-carboxylic acid{1-(2-fluorophenyl)-5-[3-fluoro-5-((R)-2,2,2-trifluoro-1-methylethoxymethyl)phenyl]-1H-pyrazol-3-yl}amide
CID 71287722
(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 71287723
(S)-5-Oxopyrrolidine-3-carboxylic acid{1-(4-fluorophenyl)-5-[3-fluoro-5-((R)-2,2,2-trifluoro-1-methylethoxymethyl)phenyl]-1H-pyrazol-3-yl}amide
CID 71287724
(3R,4R)-4-Methyl-5-oxopyrrolidine-3-carboxylic acid[1-(4-fluorophenyl)-5-(3-(trifluoromethoxy)phenyl)-1H-pyrazol-3-yl]amide
CID 71287729
(R)-2-Oxoimidazolidine-4-carboxylic acid{1-(4-fluorophenyl)-5-[3-fluoro-5-((R)-2,2,2-trifluoro-1-methylethoxymethyl)phenyl]-1H-pyrazol-3-yl}amide
CID 71287732
(S)-5-Oxopyrrolidine-3-carboxylic acid {1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1H-pyrazol-3-yl}amide
CID 71287780
(3R,4R)-4-Methyl-5-oxopyrrolidine-3-carboxylic acid[1-(3-fluorophenyl)-5-(3-(trifluoromethoxy)phenyl)-1H-pyrazol-3-yl]amide
CID 71287825
(S)-5-Oxopyrrolidine-3-carboxylic acid{5-[3-fluoro-5-((R)-2,2,2-trifluoro-1-methylethoxymethyl)phenyl]-1-phenyl-1H-pyrazol-3-yl}amide
CID 71287884
(3R,4R)-4-Methyl-5-oxopyrrolidine-3-carboxylic acid[1-phenyl-5-(3-(trifluoromethoxy)phenyl)-1H-pyrazol-3-yl]amide
CID 71510275

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476747) is (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1.
What is the InChIKey of (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KCQXLSRQPMROEP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-34-19-7-3-6-18(10-19)31-20(11-21(30-31)29-23(33)17-9-22(32)28-12-17)16-5-2-4-15(8-16)13-35-14-24(25,26)27/h2-8,10-11,17H,9,12-14H2,1H3,(H,28,32)(H,29,30,33)/t17-/m0/s1.
What are the key properties of (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(3-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).