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

C25H32ClF3N2O2 — CID 67090409

IUPAC(1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCNC[C@@H]1O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O.Cl
InChIInChI=1S/C25H31F3N2O2.ClH/c1-16-3-8-20-21(24(16)31)13-22(32-23(20)14-29-2)18-9-11-30(12-10-18)15-17-4-6-19(7-5-17)25(26,27)28;/h3-8,18,22-23,29,31H,9-15H2,1-2H3;1H/t22-,23-;/m0./s1
InChIKeyZMNSHLBGDKKVCG-SJEIDVEUSA-N
MW484.99 g/mol
LogP5.26
Rot. Bonds5

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

(1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (PubChem CID 67090409) has the molecular formula C25H32ClF3N2O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
PubChem CID67090409
Molecular FormulaC25H32ClF3N2O2
Molecular Weight484.99 g/mol
Exact Mass484.21
IUPAC Name(1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCNC[C@@H]1O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O.Cl
InChIInChI=1S/C25H31F3N2O2.ClH/c1-16-3-8-20-21(24(16)31)13-22(32-23(20)14-29-2)18-9-11-30(12-10-18)15-17-4-6-19(7-5-17)25(26,27)28;/h3-8,18,22-23,29,31H,9-15H2,1-2H3;1H/t22-,23-;/m0./s1
InChIKeyZMNSHLBGDKKVCG-SJEIDVEUSA-N
XLogP5.26
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 58870082
(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
(1Z,3S)-1-[[ethyl(methyl)amino]methylidene]-6-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydroisochromen-5-ol
CID 163883618
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
CID 11682246
4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide
CID 158061726
1-benzyl-4-[(1R,3S)-1-(bromomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine
CID 91216250
(2-hydroxyphenyl) 4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidine-1-carboxylate;hydrochloride
CID 69465260
4-chloro-N-[4-[4-[(1R,3S)-1-(formamidomethyl)-5-methoxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]butan-2-yl]benzamide
CID 86612286
N-(3-methylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 42858255
(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
CID 69463502
N,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 115304018
2-methyl-3-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838215

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The IUPAC name of (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (CID 67090409) is (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The canonical SMILES for (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is CNC[C@@H]1O[C@H](C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc(C)c2O.Cl.
What is the InChIKey of (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The InChIKey is ZMNSHLBGDKKVCG-SJEIDVEUSA-N. The full InChI is InChI=1S/C25H31F3N2O2.ClH/c1-16-3-8-20-21(24(16)31)13-22(32-23(20)14-29-2)18-9-11-30(12-10-18)15-17-4-6-19(7-5-17)25(26,27)28;/h3-8,18,22-23,29,31H,9-15H2,1-2H3;1H/t22-,23-;/m0./s1.
What are the key properties of (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
(1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride has a molecular weight of 484.99 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-6-methyl-1-(methylaminomethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is sourced from PubChem (CID 67090409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).