N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide

C21H19F3N4O3 — CID 11750815

IUPACN-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(OC(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H19F3N4O3/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-16-3-2-4-17(11-16)31-21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30)
InChIKeySLGRLQYLQWTVCK-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.86
Rot. Bonds6

About N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide

N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (PubChem CID 11750815) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
PubChem CID11750815
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(OC(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H19F3N4O3/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-16-3-2-4-17(11-16)31-21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30)
InChIKeySLGRLQYLQWTVCK-UHFFFAOYSA-N
XLogP3.86
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (CID 11750815) is N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(OC(F)(F)F)c3)cc2cn1.
What is the InChIKey of N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The InChIKey is SLGRLQYLQWTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-16-3-2-4-17(11-16)31-21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30).
What are the key properties of N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11750815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).