7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

C22H20ClF3N4O3 — CID 11283035

IUPAC7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OC)cc2cn1
InChIInChI=1S/C22H20ClF3N4O3/c1-27-20(31)18-8-13-4-3-12(7-14(13)11-29-18)5-6-28-21(32)30-17-9-15(22(24,25)26)16(23)10-19(17)33-2/h3-4,7-11H,5-6H2,1-2H3,(H,27,31)(H2,28,30,32)
InChIKeyDMRSVEGZBSPXQN-UHFFFAOYSA-N
MW480.87 g/mol
LogP4.64
Rot. Bonds6

About 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide

7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (PubChem CID 11283035) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
PubChem CID11283035
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OC)cc2cn1
InChIInChI=1S/C22H20ClF3N4O3/c1-27-20(31)18-8-13-4-3-12(7-14(13)11-29-18)5-6-28-21(32)30-17-9-15(22(24,25)26)16(23)10-19(17)33-2/h3-4,7-11H,5-6H2,1-2H3,(H,27,31)(H2,28,30,32)
InChIKeyDMRSVEGZBSPXQN-UHFFFAOYSA-N
XLogP4.64
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide (CID 11283035) is 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OC)cc2cn1.
What is the InChIKey of 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
The InChIKey is DMRSVEGZBSPXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-27-20(31)18-8-13-4-3-12(7-14(13)11-29-18)5-6-28-21(32)30-17-9-15(22(24,25)26)16(23)10-19(17)33-2/h3-4,7-11H,5-6H2,1-2H3,(H,27,31)(H2,28,30,32).
What are the key properties of 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide?
7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 11283035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).