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

C16H14BrF3N4O — CID 175596351

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H14BrF3N4O/c17-13-4-2-1-3-12(13)14(25)23-5-7-24(8-6-23)15-21-9-11(10-22-15)16(18,19)20/h1-4,9-10H,5-8H2
InChIKeyBLUOOYWRFGRESP-UHFFFAOYSA-N
MW415.21 g/mol
LogP3.22
Rot. Bonds2

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

(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 175596351) has the molecular formula C16H14BrF3N4O and a molecular weight of 415.21 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID175596351
Molecular FormulaC16H14BrF3N4O
Molecular Weight415.21 g/mol
Exact Mass414.03
IUPAC Name(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H14BrF3N4O/c17-13-4-2-1-3-12(13)14(25)23-5-7-24(8-6-23)15-21-9-11(10-22-15)16(18,19)20/h1-4,9-10H,5-8H2
InChIKeyBLUOOYWRFGRESP-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 175596351) is (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1ccccc1Br)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is BLUOOYWRFGRESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N4O/c17-13-4-2-1-3-12(13)14(25)23-5-7-24(8-6-23)15-21-9-11(10-22-15)16(18,19)20/h1-4,9-10H,5-8H2.
What are the key properties of (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 415.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 175596351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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