2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone

C22H28F3N5O — CID 45230624

IUPAC2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCc1ccn(CC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n1
InChIInChI=1S/C22H28F3N5O/c1-17-7-9-30(26-17)16-21(31)29-8-3-6-20(15-29)28-12-10-27(11-13-28)19-5-2-4-18(14-19)22(23,24)25/h2,4-5,7,9,14,20H,3,6,8,10-13,15-16H2,1H3
InChIKeyQSMWYOACRZGQHO-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.02
Rot. Bonds4

About 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone

2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone (PubChem CID 45230624) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
PubChem CID45230624
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCc1ccn(CC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n1
InChIInChI=1S/C22H28F3N5O/c1-17-7-9-30(26-17)16-21(31)29-8-3-6-20(15-29)28-12-10-27(11-13-28)19-5-2-4-18(14-19)22(23,24)25/h2,4-5,7,9,14,20H,3,6,8,10-13,15-16H2,1H3
InChIKeyQSMWYOACRZGQHO-UHFFFAOYSA-N
XLogP3.02
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethylpyrazolyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 856236
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
N-[4-(dimethylamino)phenyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309243
N-cyano-N'-(2-methylphenyl)-4-[2-(3-methylpyrazol-1-yl)acetyl]-3-phenylpiperazine-1-carboximidamide
CID 44455378
N,N-diethyl-2-[4-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055778
1-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1H-indazole
CID 3239674
1-(2,3-Dihydroindol-1-yl)-2-(4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 5307321
2-Indazol-1-yl-1-(4-propylpiperazin-1-yl)ethanone
CID 5307808
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5307927
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 5308006
N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309042
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309752

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone (CID 45230624) is 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone is Cc1ccn(CC(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)n1.
What is the InChIKey of 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is QSMWYOACRZGQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-17-7-9-30(26-17)16-21(31)29-8-3-6-20(15-29)28-12-10-27(11-13-28)19-5-2-4-18(14-19)22(23,24)25/h2,4-5,7,9,14,20H,3,6,8,10-13,15-16H2,1H3.
What are the key properties of 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone?
2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 435.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45230624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).