N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

C31H33F3N4O5 — CID 144886651

About N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 144886651) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
• PubChem CID: 144886651
• Molecular Formula: C31H33F3N4O5
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.24
• IUPAC Name: N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
• SMILES: O=C(NCCOCCOCCOCC1C[C@H]2C=CC12)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
• InChI: InChI=1S/C31H33F3N4O5/c32-31(33,34)43-26-7-5-25(6-8-26)38-29-18-28(36-20-37-29)22-2-1-3-23(17-22)30(39)35-10-11-40-12-13-41-14-15-42-19-24-16-21-4-9-27(21)24/h1-9,17-18,20-21,24,27H,10-16,19H2,(H,35,39)(H,36,37,38)/t21-,24?,27?/m1/s1
• InChIKey: YDRNXCAEQCLYDD-SKAWFLRFSA-N
• XLogP: 5.39
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (CID 144886651) is N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is O=C(NCCOCCOCCOCC1C[C@H]2C=CC12)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.

What is the InChIKey of N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?

The InChIKey is YDRNXCAEQCLYDD-SKAWFLRFSA-N. The full InChI is InChI=1S/C31H33F3N4O5/c32-31(33,34)43-26-7-5-25(6-8-26)38-29-18-28(36-20-37-29)22-2-1-3-23(17-22)30(39)35-10-11-40-12-13-41-14-15-42-19-24-16-21-4-9-27(21)24/h1-9,17-18,20-21,24,27H,10-16,19H2,(H,35,39)(H,36,37,38)/t21-,24?,27?/m1/s1.

What are the key properties of N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?

N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 598.62 g/mol, XLogP of 5.39, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 144886651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).