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

C23H25F3N2O3 — CID 70121274

IUPAC(3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OC2=O
InChIInChI=1S/C23H25F3N2O3/c1-22(23(24,25)26)17-11-15(19(30-2)12-16(17)21(29)31-22)13-28-18-9-6-10-27-20(18)14-7-4-3-5-8-14/h3-5,7-8,11-12,18,20,27-28H,6,9-10,13H2,1-2H3/t18-,20-,22+/m0/s1
InChIKeySIIOWBVSKFBLIW-RCZSKKKRSA-N
MW434.46 g/mol
LogP4.23
Rot. Bonds5

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

(3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one (PubChem CID 70121274) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one
PubChem CID70121274
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name(3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OC2=O
InChIInChI=1S/C23H25F3N2O3/c1-22(23(24,25)26)17-11-15(19(30-2)12-16(17)21(29)31-22)13-28-18-9-6-10-27-20(18)14-7-4-3-5-8-14/h3-5,7-8,11-12,18,20,27-28H,6,9-10,13H2,1-2H3/t18-,20-,22+/m0/s1
InChIKeySIIOWBVSKFBLIW-RCZSKKKRSA-N
XLogP4.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one?
The IUPAC name of (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one (CID 70121274) is (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one.
What is the SMILES notation for (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one?
The canonical SMILES for (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OC2=O.
What is the InChIKey of (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one?
The InChIKey is SIIOWBVSKFBLIW-RCZSKKKRSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-22(23(24,25)26)17-11-15(19(30-2)12-16(17)21(29)31-22)13-28-18-9-6-10-27-20(18)14-7-4-3-5-8-14/h3-5,7-8,11-12,18,20,27-28H,6,9-10,13H2,1-2H3/t18-,20-,22+/m0/s1.
What are the key properties of (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one?
(3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one has a molecular weight of 434.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one is sourced from PubChem (CID 70121274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).