1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine

C19H21BrF3N3O — CID 67550568

IUPAC1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESCOc1nc(N2CCN(CCc3ccc(C(F)(F)F)cc3)CC2)ccc1Br
InChIInChI=1S/C19H21BrF3N3O/c1-27-18-16(20)6-7-17(24-18)26-12-10-25(11-13-26)9-8-14-2-4-15(5-3-14)19(21,22)23/h2-7H,8-13H2,1H3
InChIKeyDZHQWMVNGVCJDE-UHFFFAOYSA-N
MW444.30 g/mol
LogP4.24
Rot. Bonds5

About 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine

1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine (PubChem CID 67550568) has the molecular formula C19H21BrF3N3O and a molecular weight of 444.30 g/mol. Its IUPAC name is 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine
PubChem CID67550568
Molecular FormulaC19H21BrF3N3O
Molecular Weight444.30 g/mol
Exact Mass443.08
IUPAC Name1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESCOc1nc(N2CCN(CCc3ccc(C(F)(F)F)cc3)CC2)ccc1Br
InChIInChI=1S/C19H21BrF3N3O/c1-27-18-16(20)6-7-17(24-18)26-12-10-25(11-13-26)9-8-14-2-4-15(5-3-14)19(21,22)23/h2-7H,8-13H2,1H3
InChIKeyDZHQWMVNGVCJDE-UHFFFAOYSA-N
XLogP4.24
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine?
The IUPAC name of 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine (CID 67550568) is 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine is COc1nc(N2CCN(CCc3ccc(C(F)(F)F)cc3)CC2)ccc1Br.
What is the InChIKey of 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine?
The InChIKey is DZHQWMVNGVCJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3O/c1-27-18-16(20)6-7-17(24-18)26-12-10-25(11-13-26)9-8-14-2-4-15(5-3-14)19(21,22)23/h2-7H,8-13H2,1H3.
What are the key properties of 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine?
1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine has a molecular weight of 444.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methoxy-2-pyridinyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine is sourced from PubChem (CID 67550568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).