(2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide

C67H65F18N9O3 — CID 160798167

About (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide

(2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide (PubChem CID 160798167) has the molecular formula C67H65F18N9O3 and a molecular weight of 1386.28 g/mol. Its IUPAC name is (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
• PubChem CID: 160798167
• Molecular Formula: C67H65F18N9O3
• Molecular Weight: 1386.28 g/mol
• Exact Mass: 1385.49
• IUPAC Name: (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide
• SMILES: [C-]#[N+]C1(NC(=O)[C@H](CCC(F)(F)C2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.[C-]#[N+]C1(NC(=O)[C@H](CCC(F)(F)Cc2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.[C-]#[N+]C1(NC(=O)[C@H](CCC(F)(F)c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C24H23F6N3O.C23H21F6N3O.C20H21F6N3O/c1-31-23(13-14-23)33-21(34)19(11-12-22(26,27)15-16-5-3-2-4-6-16)32-20(24(28,29)30)17-7-9-18(25)10-8-17;1-30-21(13-14-21)32-20(33)18(11-12-22(25,26)16-5-3-2-4-6-16)31-19(23(27,28)29)15-7-9-17(24)10-8-15;1-27-18(10-11-18)29-17(30)15(8-9-19(22,23)13-4-5-13)28-16(20(24,25)26)12-2-6-14(21)7-3-12/h2-10,19-20,32H,11-15H2,(H,33,34);2-10,18-19,31H,11-14H2,(H,32,33);2-3,6-7,13,15-16,28H,4-5,8-11H2,(H,29,30)/t19-,20-;18-,19-;15-,16-/m000/s1
• InChIKey: SCSCHSGQNNPIOG-GKYMGCJJSA-N
• XLogP: 15.79
• TPSA: 136.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.28
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?

The IUPAC name of (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide (CID 160798167) is (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?

The canonical SMILES for (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide is [C-]#[N+]C1(NC(=O)[C@H](CCC(F)(F)C2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.[C-]#[N+]C1(NC(=O)[C@H](CCC(F)(F)Cc2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.[C-]#[N+]C1(NC(=O)[C@H](CCC(F)(F)c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.

What is the InChIKey of (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?

The InChIKey is SCSCHSGQNNPIOG-GKYMGCJJSA-N. The full InChI is InChI=1S/C24H23F6N3O.C23H21F6N3O.C20H21F6N3O/c1-31-23(13-14-23)33-21(34)19(11-12-22(26,27)15-16-5-3-2-4-6-16)32-20(24(28,29)30)17-7-9-18(25)10-8-17;1-30-21(13-14-21)32-20(33)18(11-12-22(25,26)16-5-3-2-4-6-16)31-19(23(27,28)29)15-7-9-17(24)10-8-15;1-27-18(10-11-18)29-17(30)15(8-9-19(22,23)13-4-5-13)28-16(20(24,25)26)12-2-6-14(21)7-3-12/h2-10,19-20,32H,11-15H2,(H,33,34);2-10,18-19,31H,11-14H2,(H,32,33);2-3,6-7,13,15-16,28H,4-5,8-11H2,(H,29,30)/t19-,20-;18-,19-;15-,16-/m000/s1.

What are the key properties of (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide?

(2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide has a molecular weight of 1386.28 g/mol, XLogP of 15.79, 28 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-cyclopropyl-5,5-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-6-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide;(2S)-5,5-difluoro-N-(1-isocyanocyclopropyl)-5-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 160798167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).