1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one

C22H24ClF3N6O — CID 51131199

IUPAC1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC(Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H24ClF3N6O/c1-13-16(14(2)32-21(27-13)29-20(30-32)22(24,25)26)7-8-19(33)31-11-9-15(10-12-31)28-18-6-4-3-5-17(18)23/h3-6,15,28H,7-12H2,1-2H3
InChIKeyMMXNXJYWWZZZNO-UHFFFAOYSA-N
MW480.92 g/mol
LogP4.45
Rot. Bonds5

About 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one

1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one (PubChem CID 51131199) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
PubChem CID51131199
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC Name1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC(Nc2ccccc2Cl)CC1
InChIInChI=1S/C22H24ClF3N6O/c1-13-16(14(2)32-21(27-13)29-20(30-32)22(24,25)26)7-8-19(33)31-11-9-15(10-12-31)28-18-6-4-3-5-17(18)23/h3-6,15,28H,7-12H2,1-2H3
InChIKeyMMXNXJYWWZZZNO-UHFFFAOYSA-N
XLogP4.45
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 25335866
1-(3,5-dimethylpiperidin-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 51265492
N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 46540374
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 55485650
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 120660207
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 9488501
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3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 60551820
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 55931438
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one (CID 51131199) is 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC(Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The InChIKey is MMXNXJYWWZZZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c1-13-16(14(2)32-21(27-13)29-20(30-32)22(24,25)26)7-8-19(33)31-11-9-15(10-12-31)28-18-6-4-3-5-17(18)23/h3-6,15,28H,7-12H2,1-2H3.
What are the key properties of 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one has a molecular weight of 480.92 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroanilino)piperidin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 51131199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).