[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone

C24H23F3N4O2 — CID 58207385

IUPAC[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESCOc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4C)n3)CCN2)c1
InChIInChI=1S/C24H23F3N4O2/c1-15-18(7-4-10-28-15)23(32)22-19(24(25,26)27)8-9-21(30-22)31-12-11-29-20(14-31)16-5-3-6-17(13-16)33-2/h3-10,13,20,29H,11-12,14H2,1-2H3
InChIKeyRTEJRLXPGZEBKE-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.19
Rot. Bonds5

About [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone

[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 58207385) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
PubChem CID58207385
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
SMILESCOc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4C)n3)CCN2)c1
InChIInChI=1S/C24H23F3N4O2/c1-15-18(7-4-10-28-15)23(32)22-19(24(25,26)27)8-9-21(30-22)31-12-11-29-20(14-31)16-5-3-6-17(13-16)33-2/h3-10,13,20,29H,11-12,14H2,1-2H3
InChIKeyRTEJRLXPGZEBKE-UHFFFAOYSA-N
XLogP4.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone (CID 58207385) is [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone is COc1cccc(C2CN(c3ccc(C(F)(F)F)c(C(=O)c4cccnc4C)n3)CCN2)c1.
What is the InChIKey of [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is RTEJRLXPGZEBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-15-18(7-4-10-28-15)23(32)22-19(24(25,26)27)8-9-21(30-22)31-12-11-29-20(14-31)16-5-3-6-17(13-16)33-2/h3-10,13,20,29H,11-12,14H2,1-2H3.
What are the key properties of [6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone?
[6-[3-(3-methoxyphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 456.47 g/mol, XLogP of 4.19, 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]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 58207385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).