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

C21H19F3N4O2 — CID 11407374

IUPACN-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H19F3N4O2/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-17-4-2-3-16(11-17)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30)
InChIKeyCHURZEVSSHLAGS-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.98
Rot. Bonds5

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

N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (PubChem CID 11407374) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
PubChem CID11407374
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H19F3N4O2/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-17-4-2-3-16(11-17)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30)
InChIKeyCHURZEVSSHLAGS-UHFFFAOYSA-N
XLogP3.98
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
CID 11190042
7-[2-[[2-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
CID 11454895
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
carbamoyl 7-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxylate
CID 91409114
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501437
1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46354937
1-(1-propan-2-ylpyrazol-4-yl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74235563
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide (CID 11407374) is N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2cn1.
What is the InChIKey of N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
The InChIKey is CHURZEVSSHLAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-25-19(29)18-10-14-6-5-13(9-15(14)12-27-18)7-8-26-20(30)28-17-4-2-3-16(11-17)21(22,23)24/h2-6,9-12H,7-8H2,1H3,(H,25,29)(H2,26,28,30).
What are the key properties of N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide?
N-methyl-7-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 3.98, 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-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11407374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).