(1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

C24H30Cl2F4N2O2 — CID 87264754

IUPAC(1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cc(C(F)(F)F)ccc3F)CC1)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C24H28F4N2O2.2ClH/c1-14-2-4-18-19(23(14)31)11-21(32-22(18)12-29)15-6-8-30(9-7-15)13-16-10-17(24(26,27)28)3-5-20(16)25;;/h2-5,10,15,21-22,31H,6-9,11-13,29H2,1H3;2*1H/t21-,22-;;/m0../s1
InChIKeyUVYLZJINPMHLNN-IXOXMDGESA-N
MW525.41 g/mol
LogP5.56
Rot. Bonds4

About (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride

(1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride (PubChem CID 87264754) has the molecular formula C24H30Cl2F4N2O2 and a molecular weight of 525.41 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
PubChem CID87264754
Molecular FormulaC24H30Cl2F4N2O2
Molecular Weight525.41 g/mol
Exact Mass524.16
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cc(C(F)(F)F)ccc3F)CC1)O[C@H]2CN.Cl.Cl
InChIInChI=1S/C24H28F4N2O2.2ClH/c1-14-2-4-18-19(23(14)31)11-21(32-22(18)12-29)15-6-8-30(9-7-15)13-16-10-17(24(26,27)28)3-5-20(16)25;;/h2-5,10,15,21-22,31H,6-9,11-13,29H2,1H3;2*1H/t21-,22-;;/m0../s1
InChIKeyUVYLZJINPMHLNN-IXOXMDGESA-N
XLogP5.56
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride (CID 87264754) is (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCN(Cc3cc(C(F)(F)F)ccc3F)CC1)O[C@H]2CN.Cl.Cl.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
The InChIKey is UVYLZJINPMHLNN-IXOXMDGESA-N. The full InChI is InChI=1S/C24H28F4N2O2.2ClH/c1-14-2-4-18-19(23(14)31)11-21(32-22(18)12-29)15-6-8-30(9-7-15)13-16-10-17(24(26,27)28)3-5-20(16)25;;/h2-5,10,15,21-22,31H,6-9,11-13,29H2,1H3;2*1H/t21-,22-;;/m0../s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride?
(1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride has a molecular weight of 525.41 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride is sourced from PubChem (CID 87264754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).