1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H23F6N5O2 — CID 46880097

IUPAC1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C23H23F6N5O2/c1-30-9-10-31-13-15-5-4-7-17(11-15)34-18(12-20(33-34)22(24,25)26)21(35)32-14-16-6-2-3-8-19(16)36-23(27,28)29/h2-8,11-12,30-31H,9-10,13-14H2,1H3,(H,32,35)
InChIKeyCGHYVYWFJZTCTO-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.03
Rot. Bonds10

About 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880097) has the molecular formula C23H23F6N5O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880097
Molecular FormulaC23H23F6N5O2
Molecular Weight515.46 g/mol
Exact Mass515.18
IUPAC Name1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C23H23F6N5O2/c1-30-9-10-31-13-15-5-4-7-17(11-15)34-18(12-20(33-34)22(24,25)26)21(35)32-14-16-6-2-3-8-19(16)36-23(27,28)29/h2-8,11-12,30-31H,9-10,13-14H2,1H3,(H,32,35)
InChIKeyCGHYVYWFJZTCTO-UHFFFAOYSA-N
XLogP4.03
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880097) is 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CGHYVYWFJZTCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N5O2/c1-30-9-10-31-13-15-5-4-7-17(11-15)34-18(12-20(33-34)22(24,25)26)21(35)32-14-16-6-2-3-8-19(16)36-23(27,28)29/h2-8,11-12,30-31H,9-10,13-14H2,1H3,(H,32,35).
What are the key properties of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 515.46 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).