N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide

C23H18F4N4O2 — CID 129192666

IUPACN-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide
SMILESCc1cc(NC(=O)c2ccc(OC(F)(F)F)c(C3=NC(C)C=C3)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H18F4N4O2/c1-13-3-9-19(28-13)18-12-15(4-10-20(18)33-23(25,26)27)22(32)29-21-11-14(2)30-31(21)17-7-5-16(24)6-8-17/h3-13H,1-2H3,(H,29,32)
InChIKeyDTBLFKACOCJMBD-UHFFFAOYSA-N
MW458.42 g/mol
LogP5.22
Rot. Bonds5

About N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide

N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 129192666) has the molecular formula C23H18F4N4O2 and a molecular weight of 458.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide
PubChem CID129192666
Molecular FormulaC23H18F4N4O2
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC NameN-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide
SMILESCc1cc(NC(=O)c2ccc(OC(F)(F)F)c(C3=NC(C)C=C3)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H18F4N4O2/c1-13-3-9-19(28-13)18-12-15(4-10-20(18)33-23(25,26)27)22(32)29-21-11-14(2)30-31(21)17-7-5-16(24)6-8-17/h3-13H,1-2H3,(H,29,32)
InChIKeyDTBLFKACOCJMBD-UHFFFAOYSA-N
XLogP5.22
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide (CID 129192666) is N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide is Cc1cc(NC(=O)c2ccc(OC(F)(F)F)c(C3=NC(C)C=C3)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is DTBLFKACOCJMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c1-13-3-9-19(28-13)18-12-15(4-10-20(18)33-23(25,26)27)22(32)29-21-11-14(2)30-31(21)17-7-5-16(24)6-8-17/h3-13H,1-2H3,(H,29,32).
What are the key properties of N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide?
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 458.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methyl-2H-pyrrol-5-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 129192666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).