2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone

C22H28F3N5O — CID 118396303

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CNCC4)C[C@H]2C)n1
InChIInChI=1S/C22H28F3N5O/c1-14-10-15(2)30(27-14)13-21(31)29-9-8-28(12-16(29)3)20-5-4-19(22(23,24)25)17-6-7-26-11-18(17)20/h4-5,10,16,26H,6-9,11-13H2,1-3H3/t16-/m1/s1
InChIKeyVFLQVVYAZPEQNJ-MRXNPFEDSA-N
MW435.49 g/mol
LogP2.90
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396303) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone
PubChem CID118396303
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CNCC4)C[C@H]2C)n1
InChIInChI=1S/C22H28F3N5O/c1-14-10-15(2)30(27-14)13-21(31)29-9-8-28(12-16(29)3)20-5-4-19(22(23,24)25)17-6-7-26-11-18(17)20/h4-5,10,16,26H,6-9,11-13H2,1-3H3/t16-/m1/s1
InChIKeyVFLQVVYAZPEQNJ-MRXNPFEDSA-N
XLogP2.90
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

6-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 132181706
CID 137635790
CID 137635790
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide
CID 16187815
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 1129704
1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine
CID 24790601
US10696655, Example 80
CID 132169883
N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide
CID 16192108
1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24791497
N-(3,4-dimethylphenyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinamine
CID 24819255
US9828374, Example 39
CID 118912031
N-(3,4-dimethylphenyl)-2-(3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetamide
CID 798522
N-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)(1H-4,5,6,7-tetrahydroindazolyl)] acetamide
CID 1129692

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396303) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C(F)(F)F)c4c3CNCC4)C[C@H]2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone?
The InChIKey is VFLQVVYAZPEQNJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-14-10-15(2)30(27-14)13-21(31)29-9-8-28(12-16(29)3)20-5-4-19(22(23,24)25)17-6-7-26-11-18(17)20/h4-5,10,16,26H,6-9,11-13H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 435.49 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).