carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate

C21H17F3N4O4 — CID 91011646

IUPACcarbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
SMILESNC(=O)OC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)15-2-1-3-16(10-15)28-20(31)26-7-6-12-4-5-13-9-17(18(29)32-19(25)30)27-11-14(13)8-12/h1-5,8-11H,6-7H2,(H2,25,30)(H2,26,28,31)
InChIKeyKMXZLMUEXHGZPY-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.85
Rot. Bonds5

About carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate

carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate (PubChem CID 91011646) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
PubChem CID91011646
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Namecarbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
SMILESNC(=O)OC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)15-2-1-3-16(10-15)28-20(31)26-7-6-12-4-5-13-9-17(18(29)32-19(25)30)27-11-14(13)8-12/h1-5,8-11H,6-7H2,(H2,25,30)(H2,26,28,31)
InChIKeyKMXZLMUEXHGZPY-UHFFFAOYSA-N
XLogP3.85
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The IUPAC name of carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate (CID 91011646) is carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate.
What is the SMILES notation for carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The canonical SMILES for carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate is NC(=O)OC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2cn1.
What is the InChIKey of carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The InChIKey is KMXZLMUEXHGZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)15-2-1-3-16(10-15)28-20(31)26-7-6-12-4-5-13-9-17(18(29)32-19(25)30)27-11-14(13)8-12/h1-5,8-11H,6-7H2,(H2,25,30)(H2,26,28,31).
What are the key properties of carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate has a molecular weight of 446.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 91011646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).