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

C18H25F3N2O4S — CID 72994363

IUPAC1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)CC(C1CCN(S(=O)(=O)CC(F)(F)F)CC1)OC2CN
InChIInChI=1S/C18H25F3N2O4S/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
InChIKeyQUKMHXRDYTVARU-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.25
Rot. Bonds4

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

1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 72994363) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
PubChem CID72994363
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)CC(C1CCN(S(=O)(=O)CC(F)(F)F)CC1)OC2CN
InChIInChI=1S/C18H25F3N2O4S/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
InChIKeyQUKMHXRDYTVARU-UHFFFAOYSA-N
XLogP2.25
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol (CID 72994363) is 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is Cc1ccc2c(c1O)CC(C1CCN(S(=O)(=O)CC(F)(F)F)CC1)OC2CN.
What is the InChIKey of 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is QUKMHXRDYTVARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/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.
What are the key properties of 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol?
1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 422.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-6-methyl-3-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 72994363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).