1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone

C32H33FN4O3 — CID 59614474

IUPAC1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone
SMILESO=C(Cc1ccc(Oc2ccnc(NCC3CCCO3)n2)c2ccccc12)c1cc(F)cc(N2CCCCC2)c1
InChIInChI=1S/C32H33FN4O3/c33-24-17-23(18-25(20-24)37-14-4-1-5-15-37)29(38)19-22-10-11-30(28-9-3-2-8-27(22)28)40-31-12-13-34-32(36-31)35-21-26-7-6-16-39-26/h2-3,8-13,17-18,20,26H,1,4-7,14-16,19,21H2,(H,34,35,36)
InChIKeyBPTAUKOZFOPCIB-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.57
Rot. Bonds9

About 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone

1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone (PubChem CID 59614474) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone
PubChem CID59614474
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC Name1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone
SMILESO=C(Cc1ccc(Oc2ccnc(NCC3CCCO3)n2)c2ccccc12)c1cc(F)cc(N2CCCCC2)c1
InChIInChI=1S/C32H33FN4O3/c33-24-17-23(18-25(20-24)37-14-4-1-5-15-37)29(38)19-22-10-11-30(28-9-3-2-8-27(22)28)40-31-12-13-34-32(36-31)35-21-26-7-6-16-39-26/h2-3,8-13,17-18,20,26H,1,4-7,14-16,19,21H2,(H,34,35,36)
InChIKeyBPTAUKOZFOPCIB-UHFFFAOYSA-N
XLogP6.57
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.57
H-Bond Donors ≤ 51
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-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone?
The IUPAC name of 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone (CID 59614474) is 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone.
What is the SMILES notation for 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone?
The canonical SMILES for 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone is O=C(Cc1ccc(Oc2ccnc(NCC3CCCO3)n2)c2ccccc12)c1cc(F)cc(N2CCCCC2)c1.
What is the InChIKey of 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone?
The InChIKey is BPTAUKOZFOPCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c33-24-17-23(18-25(20-24)37-14-4-1-5-15-37)29(38)19-22-10-11-30(28-9-3-2-8-27(22)28)40-31-12-13-34-32(36-31)35-21-26-7-6-16-39-26/h2-3,8-13,17-18,20,26H,1,4-7,14-16,19,21H2,(H,34,35,36).
What are the key properties of 1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone?
1-(3-fluoro-5-piperidin-1-ylphenyl)-2-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone has a molecular weight of 540.64 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 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-(oxolan-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]ethanone is sourced from PubChem (CID 59614474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).