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4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide

C28H35F3N4O2 — CID 162731181

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21
InChIInChI=1S/C28H35F3N4O2/c1-27(2)19-35(26(36)32-22-5-3-21(4-6-22)28(29,30)31)18-20-17-24(7-8-25(20)27)33-11-9-23(10-12-33)34-13-15-37-16-14-34/h3-8,17,23H,9-16,18-19H2,1-2H3,(H,32,36)
InChIKeyUWTIYSJRIYJJEI-UHFFFAOYSA-N
MW516.61 g/mol
LogP5.33
Rot. Bonds3

About 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide

4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide (PubChem CID 162731181) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
PubChem CID162731181
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21
InChIInChI=1S/C28H35F3N4O2/c1-27(2)19-35(26(36)32-22-5-3-21(4-6-22)28(29,30)31)18-20-17-24(7-8-25(20)27)33-11-9-23(10-12-33)34-13-15-37-16-14-34/h3-8,17,23H,9-16,18-19H2,1-2H3,(H,32,36)
InChIKeyUWTIYSJRIYJJEI-UHFFFAOYSA-N
XLogP5.33
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide?
The IUPAC name of 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide (CID 162731181) is 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide is CC1(C)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)Cc2cc(N3CCC(N4CCOCC4)CC3)ccc21.
What is the InChIKey of 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide?
The InChIKey is UWTIYSJRIYJJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-27(2)19-35(26(36)32-22-5-3-21(4-6-22)28(29,30)31)18-20-17-24(7-8-25(20)27)33-11-9-23(10-12-33)34-13-15-37-16-14-34/h3-8,17,23H,9-16,18-19H2,1-2H3,(H,32,36).
What are the key properties of 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide?
4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 162731181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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