2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone

C27H32F3N3O4 — CID 24823972

IUPAC2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(Oc3ccc(C(F)(F)F)cc3)(C(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C27H32F3N3O4/c1-31-14-16-32(17-15-31)25(35)26(37-23-10-6-21(7-11-23)27(28,29)30)12-3-13-33(19-26)24(34)18-20-4-8-22(36-2)9-5-20/h4-11H,3,12-19H2,1-2H3
InChIKeyKHRBLHRXYFTBSQ-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.47
Rot. Bonds6

About 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone (PubChem CID 24823972) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
PubChem CID24823972
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(Oc3ccc(C(F)(F)F)cc3)(C(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C27H32F3N3O4/c1-31-14-16-32(17-15-31)25(35)26(37-23-10-6-21(7-11-23)27(28,29)30)12-3-13-33(19-26)24(34)18-20-4-8-22(36-2)9-5-20/h4-11H,3,12-19H2,1-2H3
InChIKeyKHRBLHRXYFTBSQ-UHFFFAOYSA-N
XLogP3.47
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone (CID 24823972) is 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCCC(Oc3ccc(C(F)(F)F)cc3)(C(=O)N3CCN(C)CC3)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone?
The InChIKey is KHRBLHRXYFTBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-31-14-16-32(17-15-31)25(35)26(37-23-10-6-21(7-11-23)27(28,29)30)12-3-13-33(19-26)24(34)18-20-4-8-22(36-2)9-5-20/h4-11H,3,12-19H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone has a molecular weight of 519.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[3-(4-methylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 24823972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).