2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride

C34H38F4N4O3 — CID 167036599

About 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride

2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride (PubChem CID 167036599) has the molecular formula C34H38F4N4O3 and a molecular weight of 626.70 g/mol. Its IUPAC name is 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride.

Molecular Properties

• Compound Name: 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
• PubChem CID: 167036599
• Molecular Formula: C34H38F4N4O3
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.29
• IUPAC Name: 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride
• SMILES: [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccc(C(=O)NC)cc2)c2ccc(O[C@@H](C)CCC)nc2)ccc1NC1CCCCO1
• InChI: InChI=1S/C34H38F4N4O3/c1-4-7-21(2)45-29-16-14-25(20-41-29)31(27(19-34(36,37)38)22-9-11-23(12-10-22)33(43)40-3)24-13-15-28(26(18-24)32(35)39)42-30-8-5-6-17-44-30/h9-16,18,20-21,30,39,42H,4-8,17,19H2,1-3H3,(H,40,43)/b31-27-,39-32-/t21-,30?/m0/s1
• InChIKey: DHVIWVJPWREZMZ-RBRNROOJSA-N
• XLogP: 8.15
• TPSA: 96.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride?

The IUPAC name of 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride (CID 167036599) is 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride.

What is the SMILES notation for 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride?

The canonical SMILES for 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(/C(=C(\CC(F)(F)F)c2ccc(C(=O)NC)cc2)c2ccc(O[C@@H](C)CCC)nc2)ccc1NC1CCCCO1.

What is the InChIKey of 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride?

The InChIKey is DHVIWVJPWREZMZ-RBRNROOJSA-N. The full InChI is InChI=1S/C34H38F4N4O3/c1-4-7-21(2)45-29-16-14-25(20-41-29)31(27(19-34(36,37)38)22-9-11-23(12-10-22)33(43)40-3)24-13-15-28(26(18-24)32(35)39)42-30-8-5-6-17-44-30/h9-16,18,20-21,30,39,42H,4-8,17,19H2,1-3H3,(H,40,43)/b31-27-,39-32-/t21-,30?/m0/s1.

What are the key properties of 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride?

2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride has a molecular weight of 626.70 g/mol, XLogP of 8.15, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(oxan-2-ylamino)-5-[(Z)-4,4,4-trifluoro-2-[4-(methylcarbamoyl)phenyl]-1-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]but-1-enyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 167036599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).