N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide

C21H19F3N4O2 — CID 123200910

IUPACN-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
SMILESO=C(NN1CCOCC1)c1cnc(Nc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)14-4-3-5-15(12-14)26-19-17-7-2-1-6-16(17)18(13-25-19)20(29)27-28-8-10-30-11-9-28/h1-7,12-13H,8-11H2,(H,25,26)(H,27,29)
InChIKeyCARZWJUGTPDPKV-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.97
Rot. Bonds4

About N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide

N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide (PubChem CID 123200910) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
PubChem CID123200910
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
SMILESO=C(NN1CCOCC1)c1cnc(Nc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)14-4-3-5-15(12-14)26-19-17-7-2-1-6-16(17)18(13-25-19)20(29)27-28-8-10-30-11-9-28/h1-7,12-13H,8-11H2,(H,25,26)(H,27,29)
InChIKeyCARZWJUGTPDPKV-UHFFFAOYSA-N
XLogP3.97
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide?
The IUPAC name of N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide (CID 123200910) is N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide.
What is the SMILES notation for N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide?
The canonical SMILES for N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide is O=C(NN1CCOCC1)c1cnc(Nc2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide?
The InChIKey is CARZWJUGTPDPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)14-4-3-5-15(12-14)26-19-17-7-2-1-6-16(17)18(13-25-19)20(29)27-28-8-10-30-11-9-28/h1-7,12-13H,8-11H2,(H,25,26)(H,27,29).
What are the key properties of N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide?
N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-morpholin-4-yl-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide is sourced from PubChem (CID 123200910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).