N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide

C23H22F3N5O2 — CID 53372859

IUPACN-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1
InChIInChI=1S/C23H22F3N5O2/c1-27-21(32)16-3-2-4-18(11-16)29-22-28-9-7-20(30-22)31-10-8-15-12-19(6-5-17(15)13-31)33-14-23(24,25)26/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyFAXKGDONEHGCBZ-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.08
Rot. Bonds6

About N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide

N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 53372859) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide
PubChem CID53372859
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1
InChIInChI=1S/C23H22F3N5O2/c1-27-21(32)16-3-2-4-18(11-16)29-22-28-9-7-20(30-22)31-10-8-15-12-19(6-5-17(15)13-31)33-14-23(24,25)26/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyFAXKGDONEHGCBZ-UHFFFAOYSA-N
XLogP4.08
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide (CID 53372859) is N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2nccc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is FAXKGDONEHGCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-27-21(32)16-3-2-4-18(11-16)29-22-28-9-7-20(30-22)31-10-8-15-12-19(6-5-17(15)13-31)33-14-23(24,25)26/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide?
N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 457.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 53372859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).