N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C24H27F3N2O3 — CID 86888597

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)C1(c3cccc(C(F)(F)F)c3)CC1)CC2
InChIInChI=1S/C24H27F3N2O3/c1-31-20-12-16-6-10-29(15-17(16)13-21(20)32-2)11-9-28-22(30)23(7-8-23)18-4-3-5-19(14-18)24(25,26)27/h3-5,12-14H,6-11,15H2,1-2H3,(H,28,30)
InChIKeyCZCMVEVDYPKHRV-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.93
Rot. Bonds7

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 86888597) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID86888597
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)C1(c3cccc(C(F)(F)F)c3)CC1)CC2
InChIInChI=1S/C24H27F3N2O3/c1-31-20-12-16-6-10-29(15-17(16)13-21(20)32-2)11-9-28-22(30)23(7-8-23)18-4-3-5-19(14-18)24(25,26)27/h3-5,12-14H,6-11,15H2,1-2H3,(H,28,30)
InChIKeyCZCMVEVDYPKHRV-UHFFFAOYSA-N
XLogP3.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 86888597) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is COc1cc2c(cc1OC)CN(CCNC(=O)C1(c3cccc(C(F)(F)F)c3)CC1)CC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is CZCMVEVDYPKHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-31-20-12-16-6-10-29(15-17(16)13-21(20)32-2)11-9-28-22(30)23(7-8-23)18-4-3-5-19(14-18)24(25,26)27/h3-5,12-14H,6-11,15H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86888597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).