methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate

C20H16F3N3O3 — CID 91038370

IUPACmethyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(N(Cc3ccc(C(F)(F)F)cc3)C(N)=O)cccc2cn1
InChIInChI=1S/C20H16F3N3O3/c1-29-18(27)16-9-15-13(10-25-16)3-2-4-17(15)26(19(24)28)11-12-5-7-14(8-6-12)20(21,22)23/h2-10H,11H2,1H3,(H2,24,28)
InChIKeyKRBDMFOARDUVIK-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.13
Rot. Bonds4

About methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate

methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate (PubChem CID 91038370) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate
PubChem CID91038370
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Namemethyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(N(Cc3ccc(C(F)(F)F)cc3)C(N)=O)cccc2cn1
InChIInChI=1S/C20H16F3N3O3/c1-29-18(27)16-9-15-13(10-25-16)3-2-4-17(15)26(19(24)28)11-12-5-7-14(8-6-12)20(21,22)23/h2-10H,11H2,1H3,(H2,24,28)
InChIKeyKRBDMFOARDUVIK-UHFFFAOYSA-N
XLogP4.13
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate?
The IUPAC name of methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate (CID 91038370) is methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate is COC(=O)c1cc2c(N(Cc3ccc(C(F)(F)F)cc3)C(N)=O)cccc2cn1.
What is the InChIKey of methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate?
The InChIKey is KRBDMFOARDUVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-29-18(27)16-9-15-13(10-25-16)3-2-4-17(15)26(19(24)28)11-12-5-7-14(8-6-12)20(21,22)23/h2-10H,11H2,1H3,(H2,24,28).
What are the key properties of methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate?
methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate has a molecular weight of 403.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[carbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]isoquinoline-3-carboxylate is sourced from PubChem (CID 91038370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).