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

C52H50F6N4O6 — CID 158679931

IUPAC3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C26H25F3N2O3/c2*1-16-12-20(34-15-26(27,28)29)4-6-21(16)17-2-5-22-18(13-17)8-11-31-24(22)7-3-19-14-30-10-9-23(19)25(32)33/h2*2,4-6,9-10,12-14,24,31H,3,7-8,11,15H2,1H3,(H,32,33)/t2*24-/m10/s1
InChIKeyIEZHRUDMWQWLRX-STCDVQFJSA-N
MW940.98 g/mol
LogP11.03
Rot. Bonds14

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

3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 158679931) has the molecular formula C52H50F6N4O6 and a molecular weight of 940.98 g/mol. Its IUPAC name is 3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-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-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID158679931
Molecular FormulaC52H50F6N4O6
Molecular Weight940.98 g/mol
Exact Mass940.36
IUPAC Name3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C26H25F3N2O3/c2*1-16-12-20(34-15-26(27,28)29)4-6-21(16)17-2-5-22-18(13-17)8-11-31-24(22)7-3-19-14-30-10-9-23(19)25(32)33/h2*2,4-6,9-10,12-14,24,31H,3,7-8,11,15H2,1H3,(H,32,33)/t2*24-/m10/s1
InChIKeyIEZHRUDMWQWLRX-STCDVQFJSA-N
XLogP11.03
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.98
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
CID 91970657
4-(2-{[7-(5-Phenyl-pyridin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 44352316
US10059687, Example 2B
CID 129280225
US10059687, Example 2A
CID 129280372
US11731954, Example 2A and 2B
CID 130196594
US11845730, Example 60
CID 165143813
US9828369, Example 6
CID 118916611
US10059687, Example 4B
CID 129280099
US10059687, Example 4A
CID 129280269
US11731954, Example 4A and 4B
CID 130196453
1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride
CID 117595879
2,6-dimethyl-N-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11192838

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-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-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 158679931) is 3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-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-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-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-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is IEZHRUDMWQWLRX-STCDVQFJSA-N. The full InChI is InChI=1S/2C26H25F3N2O3/c2*1-16-12-20(34-15-26(27,28)29)4-6-21(16)17-2-5-22-18(13-17)8-11-31-24(22)7-3-19-14-30-10-9-23(19)25(32)33/h2*2,4-6,9-10,12-14,24,31H,3,7-8,11,15H2,1H3,(H,32,33)/t2*24-/m10/s1.
What are the key properties of 3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 940.98 g/mol, XLogP of 11.03, 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-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158679931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).