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

C22H27F3N6O2 — CID 52664747

IUPACN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C22H27F3N6O2/c1-14-18(15(2)31-21(27-14)28-20(29-31)22(23,24)25)8-9-19(32)26-13-16-6-5-7-17(12-16)33-11-10-30(3)4/h5-7,12H,8-11,13H2,1-4H3,(H,26,32)
InChIKeyHLRNTNNXBVZHKH-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.95
Rot. Bonds9

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

N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (PubChem CID 52664747) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
PubChem CID52664747
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC NameN-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C22H27F3N6O2/c1-14-18(15(2)31-21(27-14)28-20(29-31)22(23,24)25)8-9-19(32)26-13-16-6-5-7-17(12-16)33-11-10-30(3)4/h5-7,12H,8-11,13H2,1-4H3,(H,26,32)
InChIKeyHLRNTNNXBVZHKH-UHFFFAOYSA-N
XLogP2.95
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide (CID 52664747) is N-[[3-[2-(dimethylamino)ethoxy]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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1cccc(OCCN(C)C)c1.
What is the InChIKey of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
The InChIKey is HLRNTNNXBVZHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-14-18(15(2)31-21(27-14)28-20(29-31)22(23,24)25)8-9-19(32)26-13-16-6-5-7-17(12-16)33-11-10-30(3)4/h5-7,12H,8-11,13H2,1-4H3,(H,26,32).
What are the key properties of N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide?
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide has a molecular weight of 464.49 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 52664747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).