[(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

C₃₃H₃₅ClF₆N₄O₄S — CID 122509576

About [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

[(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 122509576) has the molecular formula C₃₃H₃₅ClF₆N₄O₄S and a molecular weight of 733.18 g/mol. Its IUPAC name is [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 122509576
• Molecular Formula: C₃₃H₃₅ClF₆N₄O₄S
• Molecular Weight: 733.18 g/mol
• Exact Mass: 732.20
• IUPAC Name: [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: COCCN(C)CCC1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1
• InChI: InChI=1S/C33H35ClF6N4O4S/c1-42(15-16-47-2)13-9-26-31(48-24-18-27(49-20-24)33(38,39)40,30(46)43-14-8-21-17-23(34)7-6-22(21)19-43)10-4-12-44(26)29(45)28-25(32(35,36)37)5-3-11-41-28/h3,5-7,11,17-18,20,26H,4,8-10,12-16,19H2,1-2H3/t26?,31-/m1/s1
• InChIKey: PMSXUGKOHXEWIG-VALFACCDSA-N
• XLogP: 6.81
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.18
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (CID 122509576) is [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is COCCN(C)CCC1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1.

What is the InChIKey of [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is PMSXUGKOHXEWIG-VALFACCDSA-N. The full InChI is InChI=1S/C33H35ClF6N4O4S/c1-42(15-16-47-2)13-9-26-31(48-24-18-27(49-20-24)33(38,39)40,30(46)43-14-8-21-17-23(34)7-6-22(21)19-43)10-4-12-44(26)29(45)28-25(32(35,36)37)5-3-11-41-28/h3,5-7,11,17-18,20,26H,4,8-10,12-16,19H2,1-2H3/t26?,31-/m1/s1.

What are the key properties of [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?

[(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 733.18 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 122509576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122509576 — identifiers, structure, computed properties (public domain)

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