N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide

C22H21F3N4O2 — CID 11224163

IUPACN-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C22H21F3N4O2/c1-13-3-6-17(11-18(13)22(23,24)25)29-21(31)27-8-7-14-4-5-15-10-19(20(30)26-2)28-12-16(15)9-14/h3-6,9-12H,7-8H2,1-2H3,(H,26,30)(H2,27,29,31)
InChIKeyAIHAKUBEGUDRMK-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.29
Rot. Bonds5

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

N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (PubChem CID 11224163) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
PubChem CID11224163
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C22H21F3N4O2/c1-13-3-6-17(11-18(13)22(23,24)25)29-21(31)27-8-7-14-4-5-15-10-19(20(30)26-2)28-12-16(15)9-14/h3-6,9-12H,7-8H2,1-2H3,(H,26,30)(H2,27,29,31)
InChIKeyAIHAKUBEGUDRMK-UHFFFAOYSA-N
XLogP4.29
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-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 N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (CID 11224163) is N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2cn1.
What is the InChIKey of N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The InChIKey is AIHAKUBEGUDRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13-3-6-17(11-18(13)22(23,24)25)29-21(31)27-8-7-14-4-5-15-10-19(20(30)26-2)28-12-16(15)9-14/h3-6,9-12H,7-8H2,1-2H3,(H,26,30)(H2,27,29,31).
What are the key properties of N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11224163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).