N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide

C21H19F3N4O2 — CID 11750387

IUPACN-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2cn1
InChIInChI=1S/C21H19F3N4O2/c1-25-19(29)18-11-14-3-2-13(10-15(14)12-27-18)8-9-26-20(30)28-17-6-4-16(5-7-17)21(22,23)24/h2-7,10-12H,8-9H2,1H3,(H,25,29)(H2,26,28,30)
InChIKeyKCYVTKRXJSVUTQ-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.98
Rot. Bonds5

About N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide

N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (PubChem CID 11750387) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
PubChem CID11750387
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2cn1
InChIInChI=1S/C21H19F3N4O2/c1-25-19(29)18-11-14-3-2-13(10-15(14)12-27-18)8-9-26-20(30)28-17-6-4-16(5-7-17)21(22,23)24/h2-7,10-12H,8-9H2,1H3,(H,25,29)(H2,26,28,30)
InChIKeyKCYVTKRXJSVUTQ-UHFFFAOYSA-N
XLogP3.98
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (CID 11750387) is N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2cn1.
What is the InChIKey of N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The InChIKey is KCYVTKRXJSVUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-25-19(29)18-11-14-3-2-13(10-15(14)12-27-18)8-9-26-20(30)28-17-6-4-16(5-7-17)21(22,23)24/h2-7,10-12H,8-9H2,1H3,(H,25,29)(H2,26,28,30).
What are the key properties of N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11750387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).