6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one

C24H27F3N2O3 — CID 70121287

IUPAC6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one
SMILESCOc1cc2c(cc1C(C)N[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2=O
InChIInChI=1S/C24H27F3N2O3/c1-14(29-19-10-7-11-28-21(19)15-8-5-4-6-9-15)16-12-18-17(13-20(16)31-3)22(30)32-23(18,2)24(25,26)27/h4-6,8-9,12-14,19,21,28-29H,7,10-11H2,1-3H3/t14?,19-,21-,23?/m0/s1
InChIKeyFYZIVFJPTNYAMN-ONYDAPBISA-N
MW448.49 g/mol
LogP4.79
Rot. Bonds5

About 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one

6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one (PubChem CID 70121287) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one
PubChem CID70121287
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one
SMILESCOc1cc2c(cc1C(C)N[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2=O
InChIInChI=1S/C24H27F3N2O3/c1-14(29-19-10-7-11-28-21(19)15-8-5-4-6-9-15)16-12-18-17(13-20(16)31-3)22(30)32-23(18,2)24(25,26)27/h4-6,8-9,12-14,19,21,28-29H,7,10-11H2,1-3H3/t14?,19-,21-,23?/m0/s1
InChIKeyFYZIVFJPTNYAMN-ONYDAPBISA-N
XLogP4.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one?
The IUPAC name of 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one (CID 70121287) is 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one.
What is the SMILES notation for 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one?
The canonical SMILES for 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one is COc1cc2c(cc1C(C)N[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2=O.
What is the InChIKey of 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one?
The InChIKey is FYZIVFJPTNYAMN-ONYDAPBISA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-14(29-19-10-7-11-28-21(19)15-8-5-4-6-9-15)16-12-18-17(13-20(16)31-3)22(30)32-23(18,2)24(25,26)27/h4-6,8-9,12-14,19,21,28-29H,7,10-11H2,1-3H3/t14?,19-,21-,23?/m0/s1.
What are the key properties of 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one?
6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one has a molecular weight of 448.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one is sourced from PubChem (CID 70121287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).