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

C23H20BrF3N4O — CID 58207590

IUPAC(5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1ncc(Br)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C23H20BrF3N4O/c1-14-17(11-16(24)12-29-14)22(32)21-18(23(25,26)27)7-8-20(30-21)31-10-9-28-19(13-31)15-5-3-2-4-6-15/h2-8,11-12,19,28H,9-10,13H2,1H3
InChIKeyNWIFMPILVCZPQD-UHFFFAOYSA-N
MW505.34 g/mol
LogP4.95
Rot. Bonds4

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

(5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58207590) has the molecular formula C23H20BrF3N4O and a molecular weight of 505.34 g/mol. Its IUPAC name is (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58207590
Molecular FormulaC23H20BrF3N4O
Molecular Weight505.34 g/mol
Exact Mass504.08
IUPAC Name(5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1ncc(Br)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F
InChIInChI=1S/C23H20BrF3N4O/c1-14-17(11-16(24)12-29-14)22(32)21-18(23(25,26)27)7-8-20(30-21)31-10-9-28-19(13-31)15-5-3-2-4-6-15/h2-8,11-12,19,28H,9-10,13H2,1H3
InChIKeyNWIFMPILVCZPQD-UHFFFAOYSA-N
XLogP4.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.34
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone (CID 58207590) is (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is Cc1ncc(Br)cc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C(F)(F)F.
What is the InChIKey of (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is NWIFMPILVCZPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N4O/c1-14-17(11-16(24)12-29-14)22(32)21-18(23(25,26)27)7-8-20(30-21)31-10-9-28-19(13-31)15-5-3-2-4-6-15/h2-8,11-12,19,28H,9-10,13H2,1H3.
What are the key properties of (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone?
(5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 505.34 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methyl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58207590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).