2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide

C19H26F3N5O — CID 86269643

IUPAC2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(NC(=O)C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C19H26F3N5O/c1-12(2)18(28)25-16-6-5-13(9-15(16)19(20,21)22)17-14(10-24-26-17)11-27(4)8-7-23-3/h5-6,9-10,12,23H,7-8,11H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyPGAAOUGNSNKXEB-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.34
Rot. Bonds8

About 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide

2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 86269643) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide
PubChem CID86269643
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(NC(=O)C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C19H26F3N5O/c1-12(2)18(28)25-16-6-5-13(9-15(16)19(20,21)22)17-14(10-24-26-17)11-27(4)8-7-23-3/h5-6,9-10,12,23H,7-8,11H2,1-4H3,(H,24,26)(H,25,28)
InChIKeyPGAAOUGNSNKXEB-UHFFFAOYSA-N
XLogP3.34
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide (CID 86269643) is 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide is CNCCN(C)Cc1cn[nH]c1-c1ccc(NC(=O)C(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PGAAOUGNSNKXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-12(2)18(28)25-16-6-5-13(9-15(16)19(20,21)22)17-14(10-24-26-17)11-27(4)8-7-23-3/h5-6,9-10,12,23H,7-8,11H2,1-4H3,(H,24,26)(H,25,28).
What are the key properties of 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide?
2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 397.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 86269643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).