carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate

C22H19F3N4O4 — CID 91480866

IUPACcarbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
SMILESCc1ccc(NC(=O)NCCc2ccc3cc(C(=O)OC(N)=O)ncc3c2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O4/c1-12-2-5-16(10-17(12)22(23,24)25)29-21(32)27-7-6-13-3-4-14-9-18(19(30)33-20(26)31)28-11-15(14)8-13/h2-5,8-11H,6-7H2,1H3,(H2,26,31)(H2,27,29,32)
InChIKeyCEVXJIQHXHMHII-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.16
Rot. Bonds5

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

carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate (PubChem CID 91480866) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
PubChem CID91480866
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Namecarbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
SMILESCc1ccc(NC(=O)NCCc2ccc3cc(C(=O)OC(N)=O)ncc3c2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O4/c1-12-2-5-16(10-17(12)22(23,24)25)29-21(32)27-7-6-13-3-4-14-9-18(19(30)33-20(26)31)28-11-15(14)8-13/h2-5,8-11H,6-7H2,1H3,(H2,26,31)(H2,27,29,32)
InChIKeyCEVXJIQHXHMHII-UHFFFAOYSA-N
XLogP4.16
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.16
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-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The IUPAC name of carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate (CID 91480866) is carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate.
What is the SMILES notation for carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The canonical SMILES for carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate is Cc1ccc(NC(=O)NCCc2ccc3cc(C(=O)OC(N)=O)ncc3c2)cc1C(F)(F)F.
What is the InChIKey of carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
The InChIKey is CEVXJIQHXHMHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-12-2-5-16(10-17(12)22(23,24)25)29-21(32)27-7-6-13-3-4-14-9-18(19(30)33-20(26)31)28-11-15(14)8-13/h2-5,8-11H,6-7H2,1H3,(H2,26,31)(H2,27,29,32).
What are the key properties of carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate?
carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate has a molecular weight of 460.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 91480866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).