(5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

C22H18BrF3N4O — CID 67739712

IUPAC(5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cncc(Br)c1)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H18BrF3N4O/c23-16-10-15(11-27-12-16)21(31)20-17(22(24,25)26)6-7-19(29-20)30-9-8-28-18(13-30)14-4-2-1-3-5-14/h1-7,10-12,18,28H,8-9,13H2
InChIKeyMCAMGTMJSXBPTL-UHFFFAOYSA-N
MW491.31 g/mol
LogP4.64
Rot. Bonds4

About (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone

(5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 67739712) has the molecular formula C22H18BrF3N4O and a molecular weight of 491.31 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID67739712
Molecular FormulaC22H18BrF3N4O
Molecular Weight491.31 g/mol
Exact Mass490.06
IUPAC Name(5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cncc(Br)c1)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C22H18BrF3N4O/c23-16-10-15(11-27-12-16)21(31)20-17(22(24,25)26)6-7-19(29-20)30-9-8-28-18(13-30)14-4-2-1-3-5-14/h1-7,10-12,18,28H,8-9,13H2
InChIKeyMCAMGTMJSXBPTL-UHFFFAOYSA-N
XLogP4.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 67739712) is (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1cncc(Br)c1)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F.
What is the InChIKey of (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is MCAMGTMJSXBPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4O/c23-16-10-15(11-27-12-16)21(31)20-17(22(24,25)26)6-7-19(29-20)30-9-8-28-18(13-30)14-4-2-1-3-5-14/h1-7,10-12,18,28H,8-9,13H2.
What are the key properties of (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
(5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 491.31 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 67739712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).