[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone

C23H21F3N4O2 — CID 67739893

IUPAC[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCOc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4)n3)CCN2)c1
InChIInChI=1S/C23H21F3N4O2/c1-32-17-6-2-4-15(12-17)19-14-30(11-10-28-19)20-8-7-18(23(24,25)26)21(29-20)22(31)16-5-3-9-27-13-16/h2-9,12-13,19,28H,10-11,14H2,1H3
InChIKeyXSELZPWSVVGABN-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.89
Rot. Bonds5

About [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone

[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 67739893) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID67739893
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESCOc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4)n3)CCN2)c1
InChIInChI=1S/C23H21F3N4O2/c1-32-17-6-2-4-15(12-17)19-14-30(11-10-28-19)20-8-7-18(23(24,25)26)21(29-20)22(31)16-5-3-9-27-13-16/h2-9,12-13,19,28H,10-11,14H2,1H3
InChIKeyXSELZPWSVVGABN-UHFFFAOYSA-N
XLogP3.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone (CID 67739893) is [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is COc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4)n3)CCN2)c1.
What is the InChIKey of [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is XSELZPWSVVGABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-32-17-6-2-4-15(12-17)19-14-30(11-10-28-19)20-8-7-18(23(24,25)26)21(29-20)22(31)16-5-3-9-27-13-16/h2-9,12-13,19,28H,10-11,14H2,1H3.
What are the key properties of [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone?
[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 442.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 67739893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).