3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide

C32H37F3N4O3 — CID 118255930

IUPAC3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIInChI=1S/C32H37F3N4O3/c1-4-39(23-11-13-42-14-12-23)28-16-22(21-9-10-29(36-17-21)32(33,34)35)15-26(19(28)2)30(40)37-18-27-25-8-6-5-7-24(25)20(3)38-31(27)41/h9-10,15-17,23H,4-8,11-14,18H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyBCGPNNFJEQFPIY-UHFFFAOYSA-N
MW582.67 g/mol
LogP5.89
Rot. Bonds7

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 118255930) has the molecular formula C32H37F3N4O3 and a molecular weight of 582.67 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID118255930
Molecular FormulaC32H37F3N4O3
Molecular Weight582.67 g/mol
Exact Mass582.28
IUPAC Name3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCCN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIInChI=1S/C32H37F3N4O3/c1-4-39(23-11-13-42-14-12-23)28-16-22(21-9-10-29(36-17-21)32(33,34)35)15-26(19(28)2)30(40)37-18-27-25-8-6-5-7-24(25)20(3)38-31(27)41/h9-10,15-17,23H,4-8,11-14,18H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyBCGPNNFJEQFPIY-UHFFFAOYSA-N
XLogP5.89
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide with MolForge

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Related Compounds

4-methyl-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzamide
CID 49803079
N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 56673417
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 90655275
3-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide
CID 132517142
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[6-[4-[9-(hydroxyamino)-9-oxononyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 168291801
4-methyl-3-(4-morpholin-4-ylpyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86296700
N-[4-methyl-3-(4-morpholin-4-ylpyridin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86298094
N-[5-(4-cyano-3-morpholin-4-ylphenyl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609998
US10377770, Example 66
CID 129248869
US10377770, Example 73
CID 129248878
US10377770, Example 92
CID 129271590

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide (CID 118255930) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide is CCN(c1cc(-c2ccc(C(F)(F)F)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is BCGPNNFJEQFPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O3/c1-4-39(23-11-13-42-14-12-23)28-16-22(21-9-10-29(36-17-21)32(33,34)35)15-26(19(28)2)30(40)37-18-27-25-8-6-5-7-24(25)20(3)38-31(27)41/h9-10,15-17,23H,4-8,11-14,18H2,1-3H3,(H,37,40)(H,38,41).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide?
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 582.67 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 118255930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).