(1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol

C26H33F3N2O2 — CID 11503599

IUPAC(1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCCNC[C@@H]1O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C26H33F3N2O2/c1-3-30-15-24-21-9-4-17(2)25(32)22(21)14-23(33-24)19-10-12-31(13-11-19)16-18-5-7-20(8-6-18)26(27,28)29/h4-9,19,23-24,30,32H,3,10-16H2,1-2H3/t23-,24-/m0/s1
InChIKeyAEFIJVQTTVJTTJ-ZEQRLZLVSA-N
MW462.56 g/mol
LogP5.22
Rot. Bonds6

About (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 11503599) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID11503599
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name(1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCCNC[C@@H]1O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C26H33F3N2O2/c1-3-30-15-24-21-9-4-17(2)25(32)22(21)14-23(33-24)19-10-12-31(13-11-19)16-18-5-7-20(8-6-18)26(27,28)29/h4-9,19,23-24,30,32H,3,10-16H2,1-2H3/t23-,24-/m0/s1
InChIKeyAEFIJVQTTVJTTJ-ZEQRLZLVSA-N
XLogP5.22
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 11503599) is (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is CCNC[C@@H]1O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O.
What is the InChIKey of (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is AEFIJVQTTVJTTJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-3-30-15-24-21-9-4-17(2)25(32)22(21)14-23(33-24)19-10-12-31(13-11-19)16-18-5-7-20(8-6-18)26(27,28)29/h4-9,19,23-24,30,32H,3,10-16H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 462.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(ethylaminomethyl)-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 11503599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).