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

C54H54F6N4O6 — CID 158766464

IUPAC3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1cc(OCC(F)(F)F)cc(C)c1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1cc(OCC(F)(F)F)cc(C)c1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C27H27F3N2O3/c2*1-16-11-21(35-15-27(28,29)30)12-17(2)25(16)19-3-5-22-18(13-19)7-10-32-24(22)6-4-20-14-31-9-8-23(20)26(33)34/h2*3,5,8-9,11-14,24,32H,4,6-7,10,15H2,1-2H3,(H,33,34)/t2*24-/m10/s1
InChIKeyIPIALZQZDOTJEB-STCDVQFJSA-N
MW969.04 g/mol
LogP11.65
Rot. Bonds14

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

3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 158766464) has the molecular formula C54H54F6N4O6 and a molecular weight of 969.04 g/mol. Its IUPAC name is 3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-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-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID158766464
Molecular FormulaC54H54F6N4O6
Molecular Weight969.04 g/mol
Exact Mass968.39
IUPAC Name3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1cc(OCC(F)(F)F)cc(C)c1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1cc(OCC(F)(F)F)cc(C)c1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C27H27F3N2O3/c2*1-16-11-21(35-15-27(28,29)30)12-17(2)25(16)19-3-5-22-18(13-19)7-10-32-24(22)6-4-20-14-31-9-8-23(20)26(33)34/h2*3,5,8-9,11-14,24,32H,4,6-7,10,15H2,1-2H3,(H,33,34)/t2*24-/m10/s1
InChIKeyIPIALZQZDOTJEB-STCDVQFJSA-N
XLogP11.65
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.04
LogP ≤ 511.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-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-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 158766464) is 3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-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-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-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-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1cc(OCC(F)(F)F)cc(C)c1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1cc(OCC(F)(F)F)cc(C)c1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is IPIALZQZDOTJEB-STCDVQFJSA-N. The full InChI is InChI=1S/2C27H27F3N2O3/c2*1-16-11-21(35-15-27(28,29)30)12-17(2)25(16)19-3-5-22-18(13-19)7-10-32-24(22)6-4-20-14-31-9-8-23(20)26(33)34/h2*3,5,8-9,11-14,24,32H,4,6-7,10,15H2,1-2H3,(H,33,34)/t2*24-/m10/s1.
What are the key properties of 3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 969.04 g/mol, XLogP of 11.65, 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-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158766464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).