phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C16H15F3N4O — CID 171778996

IUPACphenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)13-10-20-15(21-11-13)23-8-6-22(7-9-23)14(24)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyLMNNWKBHSWICQL-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.46
Rot. Bonds2

About phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 171778996) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID171778996
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Namephenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)13-10-20-15(21-11-13)23-8-6-22(7-9-23)14(24)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyLMNNWKBHSWICQL-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 175596351
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118022948
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
CID 68702242
N-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]benzamide
CID 55534638
2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 46838882

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 171778996) is phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is LMNNWKBHSWICQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)13-10-20-15(21-11-13)23-8-6-22(7-9-23)14(24)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2.
What are the key properties of phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 336.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 171778996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).