3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide

C32H33F3N4O5 — CID 68513796

IUPAC3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
SMILESO=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(CN5CCOCC5CO)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIInChI=1S/C32H33F3N4O5/c33-32(34,35)23-12-19(16-39-9-10-43-18-25(39)17-40)11-22(13-23)31(42)37-24-3-1-20-2-4-26(15-21(20)14-24)44-28-7-8-36-30-27(28)5-6-29(41)38-30/h2,4,7-8,11-13,15,24-25,40H,1,3,5-6,9-10,14,16-18H2,(H,37,42)(H,36,38,41)/t24-,25?/m1/s1
InChIKeyPVXTZQASVQOJKV-IKOFQBKESA-N
MW610.63 g/mol
LogP4.26
Rot. Bonds7

About 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide

3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 68513796) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID68513796
Molecular FormulaC32H33F3N4O5
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Name3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
SMILESO=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(CN5CCOCC5CO)cc(C(F)(F)F)c3)CC4)ccnc2N1
InChIInChI=1S/C32H33F3N4O5/c33-32(34,35)23-12-19(16-39-9-10-43-18-25(39)17-40)11-22(13-23)31(42)37-24-3-1-20-2-4-26(15-21(20)14-24)44-28-7-8-36-30-27(28)5-6-29(41)38-30/h2,4,7-8,11-13,15,24-25,40H,1,3,5-6,9-10,14,16-18H2,(H,37,42)(H,36,38,41)/t24-,25?/m1/s1
InChIKeyPVXTZQASVQOJKV-IKOFQBKESA-N
XLogP4.26
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.63
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide (CID 68513796) is 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide is O=C1CCc2c(Oc3ccc4c(c3)C[C@H](NC(=O)c3cc(CN5CCOCC5CO)cc(C(F)(F)F)c3)CC4)ccnc2N1.
What is the InChIKey of 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is PVXTZQASVQOJKV-IKOFQBKESA-N. The full InChI is InChI=1S/C32H33F3N4O5/c33-32(34,35)23-12-19(16-39-9-10-43-18-25(39)17-40)11-22(13-23)31(42)37-24-3-1-20-2-4-26(15-21(20)14-24)44-28-7-8-36-30-27(28)5-6-29(41)38-30/h2,4,7-8,11-13,15,24-25,40H,1,3,5-6,9-10,14,16-18H2,(H,37,42)(H,36,38,41)/t24-,25?/m1/s1.
What are the key properties of 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide?
3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 610.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68513796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).