3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C50H44F8N4O6 — CID 162049074

IUPAC3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1NCCc2cc(-c3ccc(OCC(F)(F)F)cc3F)ccc21.O=C(O)c1ccncc1CC[C@H]1NCCc2cc(-c3ccc(OCC(F)(F)F)cc3F)ccc21
InChIInChI=1S/2C25H22F4N2O3/c2*26-22-12-18(34-14-25(27,28)29)3-5-19(22)15-1-4-20-16(11-15)7-10-31-23(20)6-2-17-13-30-9-8-21(17)24(32)33/h2*1,3-5,8-9,11-13,23,31H,2,6-7,10,14H2,(H,32,33)/t2*23-/m10/s1
InChIKeyYYHPCCWOXLIDMI-MLIKNUSNSA-N
MW948.91 g/mol
LogP10.69
Rot. Bonds14

About 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 162049074) has the molecular formula C50H44F8N4O6 and a molecular weight of 948.91 g/mol. Its IUPAC name is 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID162049074
Molecular FormulaC50H44F8N4O6
Molecular Weight948.91 g/mol
Exact Mass948.31
IUPAC Name3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC[C@@H]1NCCc2cc(-c3ccc(OCC(F)(F)F)cc3F)ccc21.O=C(O)c1ccncc1CC[C@H]1NCCc2cc(-c3ccc(OCC(F)(F)F)cc3F)ccc21
InChIInChI=1S/2C25H22F4N2O3/c2*26-22-12-18(34-14-25(27,28)29)3-5-19(22)15-1-4-20-16(11-15)7-10-31-23(20)6-2-17-13-30-9-8-21(17)24(32)33/h2*1,3-5,8-9,11-13,23,31H,2,6-7,10,14H2,(H,32,33)/t2*23-/m10/s1
InChIKeyYYHPCCWOXLIDMI-MLIKNUSNSA-N
XLogP10.69
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.91
LogP ≤ 510.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

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CID 164915133
US10059687, Example 2B
CID 129280225
US10059687, Example 2A
CID 129280372
US11731954, Example 2A and 2B
CID 130196594
US9914740, VII-10
CID 145866468
US11845730, Example 60
CID 165143813
US9828369, Example 6
CID 118916611
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CID 10348568
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CID 11192838
2,6-dimethyl-N-[(3S)-3-[4-[(R)-phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11273542
3-{3-[2-(2,4-Difluoro-benzyloxy)-5-(trifluoromethyl)-phenyl]-pyridin-4-yl}-5-(acetylamino)-benzoic Acid
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3-{3-[2-(4-Fluoro-benzyloxy)-5-(trifluoromethyl)-phenyl]-pyridin-4-yl}-5-(acetylamino)-benzoic Acid
CID 11421116

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 162049074) is 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC[C@@H]1NCCc2cc(-c3ccc(OCC(F)(F)F)cc3F)ccc21.O=C(O)c1ccncc1CC[C@H]1NCCc2cc(-c3ccc(OCC(F)(F)F)cc3F)ccc21.
What is the InChIKey of 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is YYHPCCWOXLIDMI-MLIKNUSNSA-N. The full InChI is InChI=1S/2C25H22F4N2O3/c2*26-22-12-18(34-14-25(27,28)29)3-5-19(22)15-1-4-20-16(11-15)7-10-31-23(20)6-2-17-13-30-9-8-21(17)24(32)33/h2*1,3-5,8-9,11-13,23,31H,2,6-7,10,14H2,(H,32,33)/t2*23-/m10/s1.
What are the key properties of 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 948.91 g/mol, XLogP of 10.69, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 162049074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).