1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H24F4N4O2 — CID 126665520

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C27H24F4N4O2/c1-2-37-25(18-8-4-3-5-9-18)19-11-12-21(28)22(14-19)33-26(36)23-15-24(27(29,30)31)34-35(23)20-10-6-7-17(13-20)16-32/h3-15,25H,2,16,32H2,1H3,(H,33,36)
InChIKeyYVBRMUSUELCGNA-UHFFFAOYSA-N
MW512.51 g/mol
LogP5.87
Rot. Bonds8

About 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665520) has the molecular formula C27H24F4N4O2 and a molecular weight of 512.51 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665520
Molecular FormulaC27H24F4N4O2
Molecular Weight512.51 g/mol
Exact Mass512.18
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C27H24F4N4O2/c1-2-37-25(18-8-4-3-5-9-18)19-11-12-21(28)22(14-19)33-26(36)23-15-24(27(29,30)31)34-35(23)20-10-6-7-17(13-20)16-32/h3-15,25H,2,16,32H2,1H3,(H,33,36)
InChIKeyYVBRMUSUELCGNA-UHFFFAOYSA-N
XLogP5.87
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665520) is 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YVBRMUSUELCGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2/c1-2-37-25(18-8-4-3-5-9-18)19-11-12-21(28)22(14-19)33-26(36)23-15-24(27(29,30)31)34-35(23)20-10-6-7-17(13-20)16-32/h3-15,25H,2,16,32H2,1H3,(H,33,36).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[5-[ethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).