3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

C20H21F3N2O3 — CID 90253424

IUPAC3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)7-9-28-15-4-5-16-13(10-15)2-1-3-14(16)11-25-18-12-24-8-6-17(18)19(26)27/h4-6,8,10,12,14,25H,1-3,7,9,11H2,(H,26,27)/t14-/m0/s1
InChIKeyDYCLTSIKXPUFCY-AWEZNQCLSA-N
MW394.39 g/mol
LogP4.64
Rot. Bonds7

About 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 90253424) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID90253424
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)7-9-28-15-4-5-16-13(10-15)2-1-3-14(16)11-25-18-12-24-8-6-17(18)19(26)27/h4-6,8,10,12,14,25H,1-3,7,9,11H2,(H,26,27)/t14-/m0/s1
InChIKeyDYCLTSIKXPUFCY-AWEZNQCLSA-N
XLogP4.64
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 90253424) is 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21.
What is the InChIKey of 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is DYCLTSIKXPUFCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)7-9-28-15-4-5-16-13(10-15)2-1-3-14(16)11-25-18-12-24-8-6-17(18)19(26)27/h4-6,8,10,12,14,25H,1-3,7,9,11H2,(H,26,27)/t14-/m0/s1.
What are the key properties of 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 394.39 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 90253424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).