2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

C27H35F3N4O — CID 86343548

IUPAC2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCN1CCc2c(cccc2NCC(=O)N(Cc2ccccc2C(F)(F)F)C2CCN(C)CC2)C1
InChIInChI=1S/C27H35F3N4O/c1-3-33-16-13-23-20(18-33)8-6-10-25(23)31-17-26(35)34(22-11-14-32(2)15-12-22)19-21-7-4-5-9-24(21)27(28,29)30/h4-10,22,31H,3,11-19H2,1-2H3
InChIKeyMTWCVYBYPSEHLO-UHFFFAOYSA-N
MW488.60 g/mol
LogP4.62
Rot. Bonds7

About 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 86343548) has the molecular formula C27H35F3N4O and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID86343548
Molecular FormulaC27H35F3N4O
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCN1CCc2c(cccc2NCC(=O)N(Cc2ccccc2C(F)(F)F)C2CCN(C)CC2)C1
InChIInChI=1S/C27H35F3N4O/c1-3-33-16-13-23-20(18-33)8-6-10-25(23)31-17-26(35)34(22-11-14-32(2)15-12-22)19-21-7-4-5-9-24(21)27(28,29)30/h4-10,22,31H,3,11-19H2,1-2H3
InChIKeyMTWCVYBYPSEHLO-UHFFFAOYSA-N
XLogP4.62
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 86343548) is 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is CCN1CCc2c(cccc2NCC(=O)N(Cc2ccccc2C(F)(F)F)C2CCN(C)CC2)C1.
What is the InChIKey of 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MTWCVYBYPSEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O/c1-3-33-16-13-23-20(18-33)8-6-10-25(23)31-17-26(35)34(22-11-14-32(2)15-12-22)19-21-7-4-5-9-24(21)27(28,29)30/h4-10,22,31H,3,11-19H2,1-2H3.
What are the key properties of 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 488.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 86343548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).