[(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

IUPAC[(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
SMILESCOCCN(C)CCC1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=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
InChIKeyPMSXUGKOHXEWIG-VALFACCDSA-N
MW733.18 g/mol
LogP6.81
Rot. Bonds10

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 CID122509576
Molecular FormulaC33H35ClF6N4O4S
Molecular Weight733.18 g/mol
Exact Mass732.20
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
SMILESCOCCN(C)CCC1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2cc(Cl)ccc2C1
InChIInChI=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
InChIKeyPMSXUGKOHXEWIG-VALFACCDSA-N
XLogP6.81
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.18
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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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).