2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide

C24H30F3N5O3 — CID 110202275

IUPAC2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NCC(=O)N1CCCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C24H30F3N5O3/c1-17-13-20(24(25,26)27)30-32(17)16-22(34)29-15-23(35)31-12-8-3-2-7-11-28-21(33)14-19(31)18-9-5-4-6-10-18/h4-6,9-10,13,19H,2-3,7-8,11-12,14-16H2,1H3,(H,28,33)(H,29,34)
InChIKeyZSTXFEXXRWUPIE-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.98
Rot. Bonds5

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide (PubChem CID 110202275) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide
PubChem CID110202275
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NCC(=O)N1CCCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C24H30F3N5O3/c1-17-13-20(24(25,26)27)30-32(17)16-22(34)29-15-23(35)31-12-8-3-2-7-11-28-21(33)14-19(31)18-9-5-4-6-10-18/h4-6,9-10,13,19H,2-3,7-8,11-12,14-16H2,1H3,(H,28,33)(H,29,34)
InChIKeyZSTXFEXXRWUPIE-UHFFFAOYSA-N
XLogP2.98
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide?
The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide (CID 110202275) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)NCC(=O)N1CCCCCCNC(=O)CC1c1ccccc1.
What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide?
The InChIKey is ZSTXFEXXRWUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-17-13-20(24(25,26)27)30-32(17)16-22(34)29-15-23(35)31-12-8-3-2-7-11-28-21(33)14-19(31)18-9-5-4-6-10-18/h4-6,9-10,13,19H,2-3,7-8,11-12,14-16H2,1H3,(H,28,33)(H,29,34).
What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide?
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide has a molecular weight of 493.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]acetamide is sourced from PubChem (CID 110202275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).