N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

C23H29F3N6O — CID 24516890

IUPACN-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C23H29F3N6O/c1-5-31(6-2)14-18-10-8-7-9-17(18)13-27-20(33)12-11-19-15(3)28-22-29-21(23(24,25)26)30-32(22)16(19)4/h7-10H,5-6,11-14H2,1-4H3,(H,27,33)
InChIKeyVQLJPJSYLFTYOW-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.85
Rot. Bonds9

About N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide

N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 24516890) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID24516890
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC NameN-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
InChIInChI=1S/C23H29F3N6O/c1-5-31(6-2)14-18-10-8-7-9-17(18)13-27-20(33)12-11-19-15(3)28-22-29-21(23(24,25)26)30-32(22)16(19)4/h7-10H,5-6,11-14H2,1-4H3,(H,27,33)
InChIKeyVQLJPJSYLFTYOW-UHFFFAOYSA-N
XLogP3.85
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(diethylaminomethyl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 55602067
N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 38880122
N-[2-(diethylamino)-3-phenylpropyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 42956383
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 24516304
N-[(3,5-difluorophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 37391156
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(diethylaminomethyl)phenyl]methyl]acetamide
CID 24551090
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 38035306
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-phenylpropanamide
CID 36676315
N-[(3,4-dimethoxyphenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 55433798
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 9074040
N-[(2-bromophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 31215782

Frequently Asked Questions

What is the IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 24516890) is N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is CCN(CC)Cc1ccccc1CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.
What is the InChIKey of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is VQLJPJSYLFTYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-5-31(6-2)14-18-10-8-7-9-17(18)13-27-20(33)12-11-19-15(3)28-22-29-21(23(24,25)26)30-32(22)16(19)4/h7-10H,5-6,11-14H2,1-4H3,(H,27,33).
What are the key properties of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 462.52 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 24516890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).