1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C21H21F3N6O — CID 122338832

IUPAC1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1nccn1-c1cc(N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)ncn1
InChIInChI=1S/C21H21F3N6O/c1-15-25-6-7-30(15)19-13-18(26-14-27-19)28-8-10-29(11-9-28)20(31)12-16-2-4-17(5-3-16)21(22,23)24/h2-7,13-14H,8-12H2,1H3
InChIKeyGVRRARHJTCBZRM-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 122338832) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID122338832
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCc1nccn1-c1cc(N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)ncn1
InChIInChI=1S/C21H21F3N6O/c1-15-25-6-7-30(15)19-13-18(26-14-27-19)28-8-10-29(11-9-28)20(31)12-16-2-4-17(5-3-16)21(22,23)24/h2-7,13-14H,8-12H2,1H3
InChIKeyGVRRARHJTCBZRM-UHFFFAOYSA-N
XLogP2.88
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-ethylphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56699638
2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122338730
2-cyclopentyl-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122338719
3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122338790
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122345972
1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122350017
[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121113768
(3,5-dimethoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702483
2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122342936
(4-butoxyphenyl)-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121073791
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122333618

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 122338832) is 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is Cc1nccn1-c1cc(N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)ncn1.
What is the InChIKey of 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GVRRARHJTCBZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-15-25-6-7-30(15)19-13-18(26-14-27-19)28-8-10-29(11-9-28)20(31)12-16-2-4-17(5-3-16)21(22,23)24/h2-7,13-14H,8-12H2,1H3.
What are the key properties of 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 430.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 122338832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).