(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone

C21H18F3N5O — CID 68702242

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)cc2)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)17-5-2-15(3-6-17)18-7-4-16(14-27-18)19(30)28-10-12-29(13-11-28)20-25-8-1-9-26-20/h1-9,14H,10-13H2
InChIKeyAWZCMSMDXUTGAA-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.52
Rot. Bonds3

About (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone (PubChem CID 68702242) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
PubChem CID68702242
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)cc2)nc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)17-5-2-15(3-6-17)18-7-4-16(14-27-18)19(30)28-10-12-29(13-11-28)20-25-8-1-9-26-20/h1-9,14H,10-13H2
InChIKeyAWZCMSMDXUTGAA-UHFFFAOYSA-N
XLogP3.52
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171778996
[4-(6-methoxypyridazin-3-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 119072911
[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121058164
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
[6-(cyclopentylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152191
2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108531694
[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56749250
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
4-(6-phenylpyridine-3-carbonyl)piperazine-1-carbaldehyde
CID 110683635

Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone (CID 68702242) is (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone is O=C(c1ccc(-c2ccc(C(F)(F)F)cc2)nc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone?
The InChIKey is AWZCMSMDXUTGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)17-5-2-15(3-6-17)18-7-4-16(14-27-18)19(30)28-10-12-29(13-11-28)20-25-8-1-9-26-20/h1-9,14H,10-13H2.
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone has a molecular weight of 413.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone is sourced from PubChem (CID 68702242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).