(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide

C20H21F6N3O — CID 58350192

About (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide

(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide (PubChem CID 58350192) has the molecular formula C20H21F6N3O and a molecular weight of 433.40 g/mol. Its IUPAC name is (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
• PubChem CID: 58350192
• Molecular Formula: C20H21F6N3O
• Molecular Weight: 433.40 g/mol
• Exact Mass: 433.16
• IUPAC Name: (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
• SMILES: [C-]#[N+]C1(NC(=O)[C@H](CC(F)(F)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C20H21F6N3O/c1-27-19(8-9-19)29-17(30)15(11-18(22,23)10-12-2-3-12)28-16(20(24,25)26)13-4-6-14(21)7-5-13/h4-7,12,15-16,28H,2-3,8-11H2,(H,29,30)/t15-,16-/m0/s1
• InChIKey: NCTNNODKBVAUSN-HOTGVXAUSA-N
• XLogP: 4.74
• TPSA: 45.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.40
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?

The IUPAC name of (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide (CID 58350192) is (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?

The canonical SMILES for (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide is [C-]#[N+]C1(NC(=O)[C@H](CC(F)(F)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.

What is the InChIKey of (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?

The InChIKey is NCTNNODKBVAUSN-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H21F6N3O/c1-27-19(8-9-19)29-17(30)15(11-18(22,23)10-12-2-3-12)28-16(20(24,25)26)13-4-6-14(21)7-5-13/h4-7,12,15-16,28H,2-3,8-11H2,(H,29,30)/t15-,16-/m0/s1.

What are the key properties of (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?

(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide has a molecular weight of 433.40 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 58350192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).