(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

C18H26ClF3N2O4S — CID 67090170

IUPAC(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CC(F)(F)F)CC1)O[C@H]2CN.Cl
InChIInChI=1S/C18H25F3N2O4S.ClH/c1-11-2-3-13-14(17(11)24)8-15(27-16(13)9-22)12-4-6-23(7-5-12)28(25,26)10-18(19,20)21;/h2-3,12,15-16,24H,4-10,22H2,1H3;1H/t15-,16-;/m0./s1
InChIKeyGCAHTIVERRMHFF-MOGJOVFKSA-N
MW458.93 g/mol
LogP2.67
Rot. Bonds4

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

(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (PubChem CID 67090170) has the molecular formula C18H26ClF3N2O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
PubChem CID67090170
Molecular FormulaC18H26ClF3N2O4S
Molecular Weight458.93 g/mol
Exact Mass458.13
IUPAC Name(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CC(F)(F)F)CC1)O[C@H]2CN.Cl
InChIInChI=1S/C18H25F3N2O4S.ClH/c1-11-2-3-13-14(17(11)24)8-15(27-16(13)9-22)12-4-6-23(7-5-12)28(25,26)10-18(19,20)21;/h2-3,12,15-16,24H,4-10,22H2,1H3;1H/t15-,16-;/m0./s1
InChIKeyGCAHTIVERRMHFF-MOGJOVFKSA-N
XLogP2.67
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (CID 67090170) is (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is Cc1ccc2c(c1O)C[C@@H](C1CCN(S(=O)(=O)CC(F)(F)F)CC1)O[C@H]2CN.Cl.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The InChIKey is GCAHTIVERRMHFF-MOGJOVFKSA-N. The full InChI is InChI=1S/C18H25F3N2O4S.ClH/c1-11-2-3-13-14(17(11)24)8-15(27-16(13)9-22)12-4-6-23(7-5-12)28(25,26)10-18(19,20)21;/h2-3,12,15-16,24H,4-10,22H2,1H3;1H/t15-,16-;/m0./s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
(1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride has a molecular weight of 458.93 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is sourced from PubChem (CID 67090170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).