carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide

C34H37FN6O4 — CID 159743176

About carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide

carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide (PubChem CID 159743176) has the molecular formula C34H37FN6O4 and a molecular weight of 612.71 g/mol. Its IUPAC name is carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
• PubChem CID: 159743176
• Molecular Formula: C34H37FN6O4
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.29
• IUPAC Name: carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
• SMILES: CCN1CCC(Nc2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)CC1.O=C=O
• InChI: InChI=1S/C33H37FN6O2.CO2/c1-2-39-18-13-25(14-19-39)36-33-35-15-12-31(38-33)42-30-11-10-29(27-8-4-5-9-28(27)30)37-32(41)23-20-24(34)22-26(21-23)40-16-6-3-7-17-40;2-1-3/h4-5,8-12,15,20-22,25H,2-3,6-7,13-14,16-19H2,1H3,(H,37,41)(H,35,36,38)
• InChIKey: NCSFCAORJKXWAS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?

The IUPAC name of carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide (CID 159743176) is carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide.

What is the SMILES notation for carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?

The canonical SMILES for carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide is CCN1CCC(Nc2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)CC1.O=C=O.

What is the InChIKey of carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?

The InChIKey is NCSFCAORJKXWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O2.CO2/c1-2-39-18-13-25(14-19-39)36-33-35-15-12-31(38-33)42-30-11-10-29(27-8-4-5-9-28(27)30)37-32(41)23-20-24(34)22-26(21-23)40-16-6-3-7-17-40;2-1-3/h4-5,8-12,15,20-22,25H,2-3,6-7,13-14,16-19H2,1H3,(H,37,41)(H,35,36,38);.

What are the key properties of carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?

carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide has a molecular weight of 612.71 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[4-[2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 159743176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).