7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

C21H18ClF3N4O2 — CID 11430860

IUPAC7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H18ClF3N4O2/c1-26-19(30)18-9-13-3-2-12(8-14(13)11-28-18)6-7-27-20(31)29-15-4-5-17(22)16(10-15)21(23,24)25/h2-5,8-11H,6-7H2,1H3,(H,26,30)(H2,27,29,31)
InChIKeyKLJQKNGSXFSKIX-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.63
Rot. Bonds5

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

7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (PubChem CID 11430860) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
PubChem CID11430860
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C21H18ClF3N4O2/c1-26-19(30)18-9-13-3-2-12(8-14(13)11-28-18)6-7-27-20(31)29-15-4-5-17(22)16(10-15)21(23,24)25/h2-5,8-11H,6-7H2,1H3,(H,26,30)(H2,27,29,31)
InChIKeyKLJQKNGSXFSKIX-UHFFFAOYSA-N
XLogP4.63
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-5-(2-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)ethynyl)picolinamide
CID 11669282
3-[[5-[2-[[3-Chloro-4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71472272
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
2-chloro-N1-(4-chloro-3-(pyridin-2-yl)phenyl)-N4-(pyridin-2-ylmethyl)terephthalamide
CID 50898449
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpyridine-2-carboxamide
CID 122180064
N-sec-Butyl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 11500992
N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11091738
N-methyl-7-(2-(3-(4-methyl-3-(trifluoromethyl)phenyl)ureido)ethyl)isoquinoline-3-carboxamide
CID 11224163
N-methyl-7-(2-(3-(3-(trifluoromethyl)phenyl)ureido)ethyl)isoquinoline-3-carboxamide
CID 11407374
7-(2-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11407870
7-(2-(3-(4-fluoro-3-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11419121

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (CID 11430860) is 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2cn1.
What is the InChIKey of 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The InChIKey is KLJQKNGSXFSKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-26-19(30)18-9-13-3-2-12(8-14(13)11-28-18)6-7-27-20(31)29-15-4-5-17(22)16(10-15)21(23,24)25/h2-5,8-11H,6-7H2,1H3,(H,26,30)(H2,27,29,31).
What are the key properties of 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 11430860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).