(2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide

C24H29F6N3O3 — CID 71465551

About (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide

(2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide (PubChem CID 71465551) has the molecular formula C24H29F6N3O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide
• PubChem CID: 71465551
• Molecular Formula: C24H29F6N3O3
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.21
• IUPAC Name: (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide
• SMILES: CC(C)CC(F)(F)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)N[C@@H](C)C1(NC2CC2)C(=O)C1=O
• InChI: InChI=1S/C24H29F6N3O3/c1-12(2)10-22(26,27)11-17(32-18(24(28,29)30)14-4-6-15(25)7-5-14)21(36)31-13(3)23(19(34)20(23)35)33-16-8-9-16/h4-7,12-13,16-18,32-33H,8-11H2,1-3H3,(H,31,36)/t13-,17-,18-/m0/s1
• InChIKey: SXMLZENNSAUIBP-KKXDTOCCSA-N
• XLogP: 3.61
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide?

The IUPAC name of (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide (CID 71465551) is (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide?

The canonical SMILES for (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide is CC(C)CC(F)(F)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)N[C@@H](C)C1(NC2CC2)C(=O)C1=O.

What is the InChIKey of (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide?

The InChIKey is SXMLZENNSAUIBP-KKXDTOCCSA-N. The full InChI is InChI=1S/C24H29F6N3O3/c1-12(2)10-22(26,27)11-17(32-18(24(28,29)30)14-4-6-15(25)7-5-14)21(36)31-13(3)23(19(34)20(23)35)33-16-8-9-16/h4-7,12-13,16-18,32-33H,8-11H2,1-3H3,(H,31,36)/t13-,17-,18-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide?

(2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide has a molecular weight of 521.50 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[1-(cyclopropylamino)-2,3-dioxocyclopropyl]ethyl]-4,4-difluoro-6-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide is sourced from PubChem (CID 71465551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).