1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone

C31H33FN4O3 — CID 59614475

IUPAC1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone
SMILESCOCCN(C)c1nccc(Oc2ccc(CC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1
InChIInChI=1S/C31H33FN4O3/c1-35(16-17-38-2)31-33-13-12-30(34-31)39-29-11-10-22(26-8-4-5-9-27(26)29)20-28(37)23-18-24(32)21-25(19-23)36-14-6-3-7-15-36/h4-5,8-13,18-19,21H,3,6-7,14-17,20H2,1-2H3
InChIKeyQQRPWYTVDUNJJM-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.06
Rot. Bonds10

About 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone

1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone (PubChem CID 59614475) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone
PubChem CID59614475
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone
SMILESCOCCN(C)c1nccc(Oc2ccc(CC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1
InChIInChI=1S/C31H33FN4O3/c1-35(16-17-38-2)31-33-13-12-30(34-31)39-29-11-10-22(26-8-4-5-9-27(26)29)20-28(37)23-18-24(32)21-25(19-23)36-14-6-3-7-15-36/h4-5,8-13,18-19,21H,3,6-7,14-17,20H2,1-2H3
InChIKeyQQRPWYTVDUNJJM-UHFFFAOYSA-N
XLogP6.06
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
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-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone?
The IUPAC name of 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone (CID 59614475) is 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone.
What is the SMILES notation for 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone?
The canonical SMILES for 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone is COCCN(C)c1nccc(Oc2ccc(CC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1.
What is the InChIKey of 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone?
The InChIKey is QQRPWYTVDUNJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-35(16-17-38-2)31-33-13-12-30(34-31)39-29-11-10-22(26-8-4-5-9-27(26)29)20-28(37)23-18-24(32)21-25(19-23)36-14-6-3-7-15-36/h4-5,8-13,18-19,21H,3,6-7,14-17,20H2,1-2H3.
What are the key properties of 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone?
1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone has a molecular weight of 528.63 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone is sourced from PubChem (CID 59614475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).