N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C22H26F4N4O2 — CID 55862893

IUPACN-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C22H26F4N4O2/c1-29(21(32)16-11-20(31)30(13-16)14-22(24,25)26)10-4-2-3-5-18-12-19(28-27-18)15-6-8-17(23)9-7-15/h6-9,12,16H,2-5,10-11,13-14H2,1H3,(H,27,28)
InChIKeyTZZQQSGWLOBMBC-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.80
Rot. Bonds9

About N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 55862893) has the molecular formula C22H26F4N4O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID55862893
Molecular FormulaC22H26F4N4O2
Molecular Weight454.47 g/mol
Exact Mass454.20
IUPAC NameN-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C22H26F4N4O2/c1-29(21(32)16-11-20(31)30(13-16)14-22(24,25)26)10-4-2-3-5-18-12-19(28-27-18)15-6-8-17(23)9-7-15/h6-9,12,16H,2-5,10-11,13-14H2,1H3,(H,27,28)
InChIKeyTZZQQSGWLOBMBC-UHFFFAOYSA-N
XLogP3.80
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 55862893) is N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is TZZQQSGWLOBMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O2/c1-29(21(32)16-11-20(31)30(13-16)14-22(24,25)26)10-4-2-3-5-18-12-19(28-27-18)15-6-8-17(23)9-7-15/h6-9,12,16H,2-5,10-11,13-14H2,1H3,(H,27,28).
What are the key properties of N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 454.47 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55862893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).