N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C34H40F3N3O3 — CID 44532897

IUPACN-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1c(OC)ccc2c1CCN(CCN1CCC(CNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC1)C2
InChIInChI=1S/C34H40F3N3O3/c1-3-43-32-30-16-19-40(23-28(30)10-13-31(32)42-2)21-20-39-17-14-24(15-18-39)22-38-33(41)27-6-4-25(5-7-27)26-8-11-29(12-9-26)34(35,36)37/h4-13,24H,3,14-23H2,1-2H3,(H,38,41)
InChIKeyFYEJMUSTBVPKJM-UHFFFAOYSA-N
MW595.71 g/mol
LogP6.28
Rot. Bonds10

About N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532897) has the molecular formula C34H40F3N3O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532897
Molecular FormulaC34H40F3N3O3
Molecular Weight595.71 g/mol
Exact Mass595.30
IUPAC NameN-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCOc1c(OC)ccc2c1CCN(CCN1CCC(CNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC1)C2
InChIInChI=1S/C34H40F3N3O3/c1-3-43-32-30-16-19-40(23-28(30)10-13-31(32)42-2)21-20-39-17-14-24(15-18-39)22-38-33(41)27-6-4-25(5-7-27)26-8-11-29(12-9-26)34(35,36)37/h4-13,24H,3,14-23H2,1-2H3,(H,38,41)
InChIKeyFYEJMUSTBVPKJM-UHFFFAOYSA-N
XLogP6.28
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532897) is N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide is CCOc1c(OC)ccc2c1CCN(CCN1CCC(CNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC1)C2.
What is the InChIKey of N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FYEJMUSTBVPKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N3O3/c1-3-43-32-30-16-19-40(23-28(30)10-13-31(32)42-2)21-20-39-17-14-24(15-18-39)22-38-33(41)27-6-4-25(5-7-27)26-8-11-29(12-9-26)34(35,36)37/h4-13,24H,3,14-23H2,1-2H3,(H,38,41).
What are the key properties of N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 595.71 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).