(2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine

C23H27F3N2O2 — CID 44593632

IUPAC(2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2
InChIInChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/m0/s1
InChIKeyOEIZZOMBDHTIGH-QUCQDJGISA-N
MW420.48 g/mol
LogP4.59
Rot. Bonds5

About (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44593632) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine
PubChem CID44593632
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name(2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2
InChIInChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/m0/s1
InChIKeyOEIZZOMBDHTIGH-QUCQDJGISA-N
XLogP4.59
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine (CID 44593632) is (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C(F)(F)F)OC2.
What is the InChIKey of (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is OEIZZOMBDHTIGH-QUCQDJGISA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/m0/s1.
What are the key properties of (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 420.48 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[6-methoxy-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44593632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).