N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine

C24H29F3N2O2 — CID 70278980

IUPACN-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1N(C)C1CCCNC1c1ccccc1)[C@@](C)(C(F)(F)F)OCC2
InChIInChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)18-15-20(21(30-3)14-17(18)11-13-31-23)29(2)19-10-7-12-28-22(19)16-8-5-4-6-9-16/h4-6,8-9,14-15,19,22,28H,7,10-13H2,1-3H3/t19?,22?,23-/m0/s1
InChIKeyXOXABAYKJKANGV-HXJXPZHGSA-N
MW434.50 g/mol
LogP4.97
Rot. Bonds4

About N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine

N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine (PubChem CID 70278980) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine
PubChem CID70278980
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC NameN-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine
SMILESCOc1cc2c(cc1N(C)C1CCCNC1c1ccccc1)[C@@](C)(C(F)(F)F)OCC2
InChIInChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)18-15-20(21(30-3)14-17(18)11-13-31-23)29(2)19-10-7-12-28-22(19)16-8-5-4-6-9-16/h4-6,8-9,14-15,19,22,28H,7,10-13H2,1-3H3/t19?,22?,23-/m0/s1
InChIKeyXOXABAYKJKANGV-HXJXPZHGSA-N
XLogP4.97
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine?
The IUPAC name of N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine (CID 70278980) is N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine.
What is the SMILES notation for N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine?
The canonical SMILES for N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine is COc1cc2c(cc1N(C)C1CCCNC1c1ccccc1)[C@@](C)(C(F)(F)F)OCC2.
What is the InChIKey of N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine?
The InChIKey is XOXABAYKJKANGV-HXJXPZHGSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)18-15-20(21(30-3)14-17(18)11-13-31-23)29(2)19-10-7-12-28-22(19)16-8-5-4-6-9-16/h4-6,8-9,14-15,19,22,28H,7,10-13H2,1-3H3/t19?,22?,23-/m0/s1.
What are the key properties of N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine?
N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine has a molecular weight of 434.50 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine is sourced from PubChem (CID 70278980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).