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

C42H44F6N2O6 — CID 160723247

IUPAC3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21.O=C(O)c1ccncc1CC[C@H]1CCCc2cc(OCCC(F)(F)F)ccc21
InChIInChI=1S/2C21H22F3NO3/c2*22-21(23,24)9-11-28-17-6-7-18-14(2-1-3-15(18)12-17)4-5-16-13-25-10-8-19(16)20(26)27/h2*6-8,10,12-14H,1-5,9,11H2,(H,26,27)/t2*14-/m10/s1
InChIKeyRTJJEYXPTSHBOZ-IKFJUQJOSA-N
MW786.81 g/mol
LogP10.33
Rot. Bonds14

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

3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 160723247) has the molecular formula C42H44F6N2O6 and a molecular weight of 786.81 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID160723247
Molecular FormulaC42H44F6N2O6
Molecular Weight786.81 g/mol
Exact Mass786.31
IUPAC Name3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21.O=C(O)c1ccncc1CC[C@H]1CCCc2cc(OCCC(F)(F)F)ccc21
InChIInChI=1S/2C21H22F3NO3/c2*22-21(23,24)9-11-28-17-6-7-18-14(2-1-3-15(18)12-17)4-5-16-13-25-10-8-19(16)20(26)27/h2*6-8,10,12-14H,1-5,9,11H2,(H,26,27)/t2*14-/m10/s1
InChIKeyRTJJEYXPTSHBOZ-IKFJUQJOSA-N
XLogP10.33
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.81
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794673
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-3-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794679
(1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 58379987
3-Pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68676271
7-[3-(4-Hydroxy-tetrahydro-pyran-4-yl)-benzyloxy]-4-pyridin-3-yl-3H-naphtho[2,3-c]furan-1-one
CID 15283094
N-[4-[4-[1-(pyridin-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532820
3-Pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035471
(3-Hydroxyphenyl)-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168284481
US9611221, Example 99
CID 90253417
US10179769, Example 100
CID 90253424
US9611221, Example 90
CID 90253429
US9611221, Example 79
CID 90253473

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 160723247) is 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21.O=C(O)c1ccncc1CC[C@H]1CCCc2cc(OCCC(F)(F)F)ccc21.
What is the InChIKey of 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is RTJJEYXPTSHBOZ-IKFJUQJOSA-N. The full InChI is InChI=1S/2C21H22F3NO3/c2*22-21(23,24)9-11-28-17-6-7-18-14(2-1-3-15(18)12-17)4-5-16-13-25-10-8-19(16)20(26)27/h2*6-8,10,12-14H,1-5,9,11H2,(H,26,27)/t2*14-/m10/s1.
What are the key properties of 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 786.81 g/mol, XLogP of 10.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 160723247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).