5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid

C16H23F3N2O5S — CID 118742732

IUPAC5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCc2c(COCC)cncc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S.C2HF3O2/c1-3-7-20(17,18)16-6-5-14-12(10-16)8-15-9-13(14)11-19-4-2;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyXVEBKUKVLBPJPX-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.35
Rot. Bonds6

About 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid

5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid (PubChem CID 118742732) has the molecular formula C16H23F3N2O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid
PubChem CID118742732
Molecular FormulaC16H23F3N2O5S
Molecular Weight412.43 g/mol
Exact Mass412.13
IUPAC Name5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCc2c(COCC)cncc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O3S.C2HF3O2/c1-3-7-20(17,18)16-6-5-14-12(10-16)8-15-9-13(14)11-19-4-2;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyXVEBKUKVLBPJPX-UHFFFAOYSA-N
XLogP2.35
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-ethylsulfonyl-5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine
CID 97381927
2-ethylsulfonyl-5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine
CID 97381994
5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine
CID 97463729
2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine
CID 97463758
2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746576
N,N-dimethyl-2-[[7-(oxan-4-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747164
N,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747167
3-({[4,4-Difluoro-1-(propane-1-sulfonyl)piperidin-3-YL]methoxy}methyl)pyridine
CID 124051336
3-[[(3R)-4,4-difluoro-1-propylsulfonylpiperidin-3-yl]methoxymethyl]pyridine
CID 164635680
3-({[1-(Ethanesulfonyl)-4,4-difluoropiperidin-3-YL]methoxy}methyl)pyridine
CID 124051334
8-Propylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155825651
2-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828579

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid (CID 118742732) is 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCc2c(COCC)cncc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid?
The InChIKey is XVEBKUKVLBPJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S.C2HF3O2/c1-3-7-20(17,18)16-6-5-14-12(10-16)8-15-9-13(14)11-19-4-2;3-2(4,5)1(6)7/h8-9H,3-7,10-11H2,1-2H3;(H,6,7).
What are the key properties of 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid?
5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid has a molecular weight of 412.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-2-propylsulfonyl-3,4-dihydro-1H-2,7-naphthyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).