N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C23H27F4N3O5S — CID 76566694

About N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 76566694) has the molecular formula C23H27F4N3O5S and a molecular weight of 533.54 g/mol. Its IUPAC name is N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 76566694
• Molecular Formula: C23H27F4N3O5S
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
• SMILES: O=C(NC1CC1)C(=O)C1(NC(=O)C(CS(=O)(=O)CC2CC2)NC(c2ccc(F)cc2)C(F)(F)F)CC1
• InChI: InChI=1S/C23H27F4N3O5S/c24-15-5-3-14(4-6-15)18(23(25,26)27)29-17(12-36(34,35)11-13-1-2-13)20(32)30-22(9-10-22)19(31)21(33)28-16-7-8-16/h3-6,13,16-18,29H,1-2,7-12H2,(H,28,33)(H,30,32)
• InChIKey: DCRWVDGETUDWFO-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The IUPAC name of N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 76566694) is N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

What is the SMILES notation for N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The canonical SMILES for N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is O=C(NC1CC1)C(=O)C1(NC(=O)C(CS(=O)(=O)CC2CC2)NC(c2ccc(F)cc2)C(F)(F)F)CC1.

What is the InChIKey of N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

The InChIKey is DCRWVDGETUDWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O5S/c24-15-5-3-14(4-6-15)18(23(25,26)27)29-17(12-36(34,35)11-13-1-2-13)20(32)30-22(9-10-22)19(31)21(33)28-16-7-8-16/h3-6,13,16-18,29H,1-2,7-12H2,(H,28,33)(H,30,32).

What are the key properties of N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?

N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 533.54 g/mol, XLogP of 1.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(cyclopropylamino)-2-oxoacetyl]cyclopropyl]-3-(cyclopropylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 76566694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).