[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid

C23H25F3N4O5 — CID 123340008

About [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid

[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid (PubChem CID 123340008) has the molecular formula C23H25F3N4O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
• PubChem CID: 123340008
• Molecular Formula: C23H25F3N4O5
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.18
• IUPAC Name: [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
• SMILES: C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)O)cc2NC(=O)C(F)(F)F)ccn1
• InChI: InChI=1S/C23H25F3N4O5/c1-5-6-16(30-21(34)35-22(2,3)4)18-11-13(9-10-27-18)15-8-7-14(28-20(32)33)12-17(15)29-19(31)23(24,25)26/h5,7-12,16,28H,1,6H2,2-4H3,(H,29,31)(H,30,34)(H,32,33)/t16-/m0/s1
• InChIKey: DQVVMASQLSNTGN-INIZCTEOSA-N
• XLogP: 5.48
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid?

The IUPAC name of [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid (CID 123340008) is [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid.

What is the SMILES notation for [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid?

The canonical SMILES for [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid is C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)O)cc2NC(=O)C(F)(F)F)ccn1.

What is the InChIKey of [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid?

The InChIKey is DQVVMASQLSNTGN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25F3N4O5/c1-5-6-16(30-21(34)35-22(2,3)4)18-11-13(9-10-27-18)15-8-7-14(28-20(32)33)12-17(15)29-19(31)23(24,25)26/h5,7-12,16,28H,1,6H2,2-4H3,(H,29,31)(H,30,34)(H,32,33)/t16-/m0/s1.

What are the key properties of [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid?

[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid has a molecular weight of 494.47 g/mol, XLogP of 5.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid is sourced from PubChem (CID 123340008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).