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

C23H27F3N2O — CID 44593633

IUPAC(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CC2
InChIInChI=1S/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/m0/s1
InChIKeyWLOMELCAKGDPJO-BXBRYHBFSA-N
MW404.48 g/mol
LogP4.87
Rot. Bonds5

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

(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44593633) has the molecular formula C23H27F3N2O and a molecular weight of 404.48 g/mol. Its IUPAC name is (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine
PubChem CID44593633
Molecular FormulaC23H27F3N2O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CC2
InChIInChI=1S/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/m0/s1
InChIKeyWLOMELCAKGDPJO-BXBRYHBFSA-N
XLogP4.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine (CID 44593633) is (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine is COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)CC2.
What is the InChIKey of (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is WLOMELCAKGDPJO-BXBRYHBFSA-N. The full InChI is InChI=1S/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/m0/s1.
What are the key properties of (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 404.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[6-methoxy-3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44593633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).