7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

C25H28F3N5O3 — CID 11454895

IUPAC7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCCN(C)C)cc2cn1
InChIInChI=1S/C25H28F3N5O3/c1-29-23(34)21-13-17-5-4-16(12-18(17)15-31-21)8-9-30-24(35)32-20-14-19(25(26,27)28)6-7-22(20)36-11-10-33(2)3/h4-7,12-15H,8-11H2,1-3H3,(H,29,34)(H2,30,32,35)
InChIKeyOYKXDGLDBXYVRP-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.92
Rot. Bonds9

About 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (PubChem CID 11454895) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
PubChem CID11454895
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCCN(C)C)cc2cn1
InChIInChI=1S/C25H28F3N5O3/c1-29-23(34)21-13-17-5-4-16(12-18(17)15-31-21)8-9-30-24(35)32-20-14-19(25(26,27)28)6-7-22(20)36-11-10-33(2)3/h4-7,12-15H,8-11H2,1-3H3,(H,29,34)(H2,30,32,35)
InChIKeyOYKXDGLDBXYVRP-UHFFFAOYSA-N
XLogP3.92
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (CID 11454895) is 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OCCN(C)C)cc2cn1.
What is the InChIKey of 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The InChIKey is OYKXDGLDBXYVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-29-23(34)21-13-17-5-4-16(12-18(17)15-31-21)8-9-30-24(35)32-20-14-19(25(26,27)28)6-7-22(20)36-11-10-33(2)3/h4-7,12-15H,8-11H2,1-3H3,(H,29,34)(H2,30,32,35).
What are the key properties of 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 11454895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).