N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine

C24H29F3N2O3S — CID 11798995

IUPACN-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C24H29F3N2O3S/c1-28(14-19-5-3-7-22-21(19)6-4-8-23(22)32-2)12-11-17-9-10-18-15-29(16-20(18)13-17)33(30,31)24(25,26)27/h4,6,8-10,13,19H,3,5,7,11-12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyMQUVXEKZVIEFPU-IBGZPJMESA-N
MW482.57 g/mol
LogP4.45
Rot. Bonds7

About N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine

N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine (PubChem CID 11798995) has the molecular formula C24H29F3N2O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine.

Molecular Properties

Compound NameN-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine
PubChem CID11798995
Molecular FormulaC24H29F3N2O3S
Molecular Weight482.57 g/mol
Exact Mass482.19
IUPAC NameN-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine
SMILESCOc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C24H29F3N2O3S/c1-28(14-19-5-3-7-22-21(19)6-4-8-23(22)32-2)12-11-17-9-10-18-15-29(16-20(18)13-17)33(30,31)24(25,26)27/h4,6,8-10,13,19H,3,5,7,11-12,14-16H2,1-2H3/t19-/m0/s1
InChIKeyMQUVXEKZVIEFPU-IBGZPJMESA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine?
The IUPAC name of N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine (CID 11798995) is N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine.
What is the SMILES notation for N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine?
The canonical SMILES for N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine is COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine?
The InChIKey is MQUVXEKZVIEFPU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29F3N2O3S/c1-28(14-19-5-3-7-22-21(19)6-4-8-23(22)32-2)12-11-17-9-10-18-15-29(16-20(18)13-17)33(30,31)24(25,26)27/h4,6,8-10,13,19H,3,5,7,11-12,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine?
N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine has a molecular weight of 482.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methyl-2-[2-(trifluoromethylsulfonyl)-1,3-dihydroisoindol-5-yl]ethanamine is sourced from PubChem (CID 11798995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).