1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone

C32H33FN4O3 — CID 59614479

IUPAC1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone
SMILESCC1CCN(c2cc(F)cc(C(=O)Cc3ccc(Oc4ccnc(N5CCOCC5)n4)c4ccccc34)c2)CC1
InChIInChI=1S/C32H33FN4O3/c1-22-9-12-36(13-10-22)26-19-24(18-25(33)21-26)29(38)20-23-6-7-30(28-5-3-2-4-27(23)28)40-31-8-11-34-32(35-31)37-14-16-39-17-15-37/h2-8,11,18-19,21-22H,9-10,12-17,20H2,1H3
InChIKeyPCSVRYVPIKXJAI-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.06
Rot. Bonds7

About 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone

1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone (PubChem CID 59614479) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone
PubChem CID59614479
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC Name1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone
SMILESCC1CCN(c2cc(F)cc(C(=O)Cc3ccc(Oc4ccnc(N5CCOCC5)n4)c4ccccc34)c2)CC1
InChIInChI=1S/C32H33FN4O3/c1-22-9-12-36(13-10-22)26-19-24(18-25(33)21-26)29(38)20-23-6-7-30(28-5-3-2-4-27(23)28)40-31-8-11-34-32(35-31)37-14-16-39-17-15-37/h2-8,11,18-19,21-22H,9-10,12-17,20H2,1H3
InChIKeyPCSVRYVPIKXJAI-UHFFFAOYSA-N
XLogP6.06
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone?
The IUPAC name of 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone (CID 59614479) is 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone.
What is the SMILES notation for 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone?
The canonical SMILES for 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone is CC1CCN(c2cc(F)cc(C(=O)Cc3ccc(Oc4ccnc(N5CCOCC5)n4)c4ccccc34)c2)CC1.
What is the InChIKey of 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone?
The InChIKey is PCSVRYVPIKXJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-22-9-12-36(13-10-22)26-19-24(18-25(33)21-26)29(38)20-23-6-7-30(28-5-3-2-4-27(23)28)40-31-8-11-34-32(35-31)37-14-16-39-17-15-37/h2-8,11,18-19,21-22H,9-10,12-17,20H2,1H3.
What are the key properties of 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone?
1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone has a molecular weight of 540.64 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(4-methylpiperidin-1-yl)phenyl]-2-[4-(2-morpholin-4-ylpyrimidin-4-yl)oxynaphthalen-1-yl]ethanone is sourced from PubChem (CID 59614479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).