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

C34H37F6N3O3 — CID 44528828

IUPAC4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
SMILESCCOc1c(OC)ccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4C(F)(F)F)cc3)CC1)C2
InChIInChI=1S/C34H37F6N3O3/c1-3-46-31-27-15-18-43(21-24(27)11-12-29(31)45-2)20-19-42-16-13-25(14-17-42)41-32(44)23-9-7-22(8-10-23)26-5-4-6-28(33(35,36)37)30(26)34(38,39)40/h4-12,25H,3,13-21H2,1-2H3,(H,41,44)
InChIKeyYTPDUUACUCTLFN-UHFFFAOYSA-N
MW649.68 g/mol
LogP7.05
Rot. Bonds9

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

4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 44528828) has the molecular formula C34H37F6N3O3 and a molecular weight of 649.68 g/mol. Its IUPAC name is 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID44528828
Molecular FormulaC34H37F6N3O3
Molecular Weight649.68 g/mol
Exact Mass649.27
IUPAC Name4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide
SMILESCCOc1c(OC)ccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4C(F)(F)F)cc3)CC1)C2
InChIInChI=1S/C34H37F6N3O3/c1-3-46-31-27-15-18-43(21-24(27)11-12-29(31)45-2)20-19-42-16-13-25(14-17-42)41-32(44)23-9-7-22(8-10-23)26-5-4-6-28(33(35,36)37)30(26)34(38,39)40/h4-12,25H,3,13-21H2,1-2H3,(H,41,44)
InChIKeyYTPDUUACUCTLFN-UHFFFAOYSA-N
XLogP7.05
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide (CID 44528828) is 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide is CCOc1c(OC)ccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4C(F)(F)F)cc3)CC1)C2.
What is the InChIKey of 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is YTPDUUACUCTLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F6N3O3/c1-3-46-31-27-15-18-43(21-24(27)11-12-29(31)45-2)20-19-42-16-13-25(14-17-42)41-32(44)23-9-7-22(8-10-23)26-5-4-6-28(33(35,36)37)30(26)34(38,39)40/h4-12,25H,3,13-21H2,1-2H3,(H,41,44).
What are the key properties of 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide?
4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 649.68 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(trifluoromethyl)phenyl]-N-[1-[2-(5-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44528828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).