1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H27F3N4O2 — CID 126665753

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C28H27F3N4O2/c1-2-14-37-26(20-9-4-3-5-10-20)21-11-7-12-22(16-21)33-27(36)24-17-25(28(29,30)31)34-35(24)23-13-6-8-19(15-23)18-32/h3-13,15-17,26H,2,14,18,32H2,1H3,(H,33,36)
InChIKeyODVQLXVRAUDBCL-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.12
Rot. Bonds9

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

1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665753) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665753
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C28H27F3N4O2/c1-2-14-37-26(20-9-4-3-5-10-20)21-11-7-12-22(16-21)33-27(36)24-17-25(28(29,30)31)34-35(24)23-13-6-8-19(15-23)18-32/h3-13,15-17,26H,2,14,18,32H2,1H3,(H,33,36)
InChIKeyODVQLXVRAUDBCL-UHFFFAOYSA-N
XLogP6.12
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.12
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-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665753) is 1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ODVQLXVRAUDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-2-14-37-26(20-9-4-3-5-10-20)21-11-7-12-22(16-21)33-27(36)24-17-25(28(29,30)31)34-35(24)23-13-6-8-19(15-23)18-32/h3-13,15-17,26H,2,14,18,32H2,1H3,(H,33,36).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 6.12, 9 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-[3-[phenyl(propoxy)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).