7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

C22H21F3N4O3 — CID 11190042

IUPAC7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2cn1
InChIInChI=1S/C22H21F3N4O3/c1-26-20(30)18-10-14-4-3-13(9-15(14)12-28-18)7-8-27-21(31)29-17-11-16(22(23,24)25)5-6-19(17)32-2/h3-6,9-12H,7-8H2,1-2H3,(H,26,30)(H2,27,29,31)
InChIKeyANMROLJXNZCODC-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.99
Rot. Bonds6

About 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (PubChem CID 11190042) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
PubChem CID11190042
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2cn1
InChIInChI=1S/C22H21F3N4O3/c1-26-20(30)18-10-14-4-3-13(9-15(14)12-28-18)7-8-27-21(31)29-17-11-16(22(23,24)25)5-6-19(17)32-2/h3-6,9-12H,7-8H2,1-2H3,(H,26,30)(H2,27,29,31)
InChIKeyANMROLJXNZCODC-UHFFFAOYSA-N
XLogP3.99
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (CID 11190042) is 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2cn1.
What is the InChIKey of 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The InChIKey is ANMROLJXNZCODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-26-20(30)18-10-14-4-3-13(9-15(14)12-28-18)7-8-27-21(31)29-17-11-16(22(23,24)25)5-6-19(17)32-2/h3-6,9-12H,7-8H2,1-2H3,(H,26,30)(H2,27,29,31).
What are the key properties of 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 11190042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).