(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide

C103H112F21N15O5 — CID 159912749

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

(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide (PubChem CID 159912749) has the molecular formula C103H112F21N15O5 and a molecular weight of 2039.09 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide
• PubChem CID: 159912749
• Molecular Formula: C103H112F21N15O5
• Molecular Weight: 2039.09 g/mol
• Exact Mass: 2037.86
• IUPAC Name: (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide
• SMILES: CC(C)CC(F)(F)C[C@H](N[C@H](C)c1ccc(F)cc1)C(=O)NC1(C#N)CC1.C[C@@H](N[C@@H](CC(F)(F)Cc1ccccc1)C(=O)NC1(C#N)CC1)c1ccc(F)cc1.C[C@@H](N[C@@H](CC(F)(F)c1ccccc1)C(=O)NC1(C#N)CC1)c1ccc(F)cc1.[C-]#[N+]C1(NC(=O)[C@H](CC(F)(F)CC)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.[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/C23H24F3N3O.C22H22F3N3O.C20H21F6N3O.C20H26F3N3O.C18H19F6N3O/c1-16(18-7-9-19(24)10-8-18)28-20(21(30)29-22(15-27)11-12-22)14-23(25,26)13-17-5-3-2-4-6-17;1-15(16-7-9-18(23)10-8-16)27-19(20(29)28-21(14-26)11-12-21)13-22(24,25)17-5-3-2-4-6-17;1-27-19(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;1-13(2)10-20(22,23)11-17(18(27)26-19(12-24)8-9-19)25-14(3)15-4-6-16(21)7-5-15;1-3-16(20,21)10-13(15(28)27-17(25-2)8-9-17)26-14(18(22,23)24)11-4-6-12(19)7-5-11/h2-10,16,20,28H,11-14H2,1H3,(H,29,30);2-10,15,19,27H,11-13H2,1H3,(H,28,29);4-7,12,15-16,28H,2-3,8-11H2,(H,29,30);4-7,13-14,17,25H,8-11H2,1-3H3,(H,26,27);4-7,13-14,26H,3,8-10H2,1H3,(H,27,28)/t16-,20+;15-,19+;15-,16-;14-,17+;13-,14-/m11010/s1
• InChIKey: NXJRBGHUVWRGLW-AZVMOYFESA-N
• XLogP: 21.66
• TPSA: 285.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2039.09
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide?

The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide (CID 159912749) is (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide.

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

The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide is CC(C)CC(F)(F)C[C@H](N[C@H](C)c1ccc(F)cc1)C(=O)NC1(C#N)CC1.C[C@@H](N[C@@H](CC(F)(F)Cc1ccccc1)C(=O)NC1(C#N)CC1)c1ccc(F)cc1.C[C@@H](N[C@@H](CC(F)(F)c1ccccc1)C(=O)NC1(C#N)CC1)c1ccc(F)cc1.[C-]#[N+]C1(NC(=O)[C@H](CC(F)(F)CC)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.[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)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide?

The InChIKey is NXJRBGHUVWRGLW-AZVMOYFESA-N. The full InChI is InChI=1S/C23H24F3N3O.C22H22F3N3O.C20H21F6N3O.C20H26F3N3O.C18H19F6N3O/c1-16(18-7-9-19(24)10-8-18)28-20(21(30)29-22(15-27)11-12-22)14-23(25,26)13-17-5-3-2-4-6-17;1-15(16-7-9-18(23)10-8-16)27-19(20(29)28-21(14-26)11-12-21)13-22(24,25)17-5-3-2-4-6-17;1-27-19(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;1-13(2)10-20(22,23)11-17(18(27)26-19(12-24)8-9-19)25-14(3)15-4-6-16(21)7-5-15;1-3-16(20,21)10-13(15(28)27-17(25-2)8-9-17)26-14(18(22,23)24)11-4-6-12(19)7-5-11/h2-10,16,20,28H,11-14H2,1H3,(H,29,30);2-10,15,19,27H,11-13H2,1H3,(H,28,29);4-7,12,15-16,28H,2-3,8-11H2,(H,29,30);4-7,13-14,17,25H,8-11H2,1-3H3,(H,26,27);4-7,13-14,26H,3,8-10H2,1H3,(H,27,28)/t16-,20+;15-,19+;15-,16-;14-,17+;13-,14-/m11010/s1.

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

(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide has a molecular weight of 2039.09 g/mol, XLogP of 21.66, 43 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methylheptanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4-phenylbutanamide;(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-5-phenylpentanamide;(2S)-5-cyclopropyl-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]pentanamide;(2S)-4,4-difluoro-N-(1-isocyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide is sourced from PubChem (CID 159912749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).