2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide

C29H34F6N4O5 — CID 90033726

About 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide

2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide (PubChem CID 90033726) has the molecular formula C29H34F6N4O5 and a molecular weight of 632.60 g/mol. Its IUPAC name is 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide
• PubChem CID: 90033726
• Molecular Formula: C29H34F6N4O5
• Molecular Weight: 632.60 g/mol
• Exact Mass: 632.24
• IUPAC Name: 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide
• SMILES: CN1CCC(ONC(=O)COc2ccc(/C(CN3CCOCC3)=N/OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CC1
• InChI: InChI=1S/C29H34F6N4O5/c1-38-8-6-25(7-9-38)44-37-27(40)19-42-24-4-2-21(3-5-24)26(17-39-10-12-41-13-11-39)36-43-18-20-14-22(28(30,31)32)16-23(15-20)29(33,34)35/h2-5,14-16,25H,6-13,17-19H2,1H3,(H,37,40)/b36-26+
• InChIKey: FTOKPXMRPNEPHR-LZBRRTOVSA-N
• XLogP: 4.50
• TPSA: 84.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide?

The IUPAC name of 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide (CID 90033726) is 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide.

What is the SMILES notation for 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide?

The canonical SMILES for 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide is CN1CCC(ONC(=O)COc2ccc(/C(CN3CCOCC3)=N/OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CC1.

What is the InChIKey of 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide?

The InChIKey is FTOKPXMRPNEPHR-LZBRRTOVSA-N. The full InChI is InChI=1S/C29H34F6N4O5/c1-38-8-6-25(7-9-38)44-37-27(40)19-42-24-4-2-21(3-5-24)26(17-39-10-12-41-13-11-39)36-43-18-20-14-22(28(30,31)32)16-23(15-20)29(33,34)35/h2-5,14-16,25H,6-13,17-19H2,1H3,(H,37,40)/b36-26+.

What are the key properties of 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide?

2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide has a molecular weight of 632.60 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-N-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-C-(morpholin-4-ylmethyl)carbonimidoyl]phenoxy]-N-(1-methylpiperidin-4-yl)oxyacetamide is sourced from PubChem (CID 90033726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).