(2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide

C22H28F3N3O4S — CID 11179274

About (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide (PubChem CID 11179274) has the molecular formula C22H28F3N3O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide
• PubChem CID: 11179274
• Molecular Formula: C22H28F3N3O4S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.18
• IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide
• SMILES: CC1(CS(=O)(=O)C[C@H](N[C@@H](c2ccccc2O)C(F)(F)F)C(=O)NC2(C#N)CC2)CCCC1
• InChI: InChI=1S/C22H28F3N3O4S/c1-20(8-4-5-9-20)14-33(31,32)12-16(19(30)28-21(13-26)10-11-21)27-18(22(23,24)25)15-6-2-3-7-17(15)29/h2-3,6-7,16,18,27,29H,4-5,8-12,14H2,1H3,(H,28,30)/t16-,18-/m0/s1
• InChIKey: NSQOEAWXPQRNDP-WMZOPIPTSA-N
• XLogP: 3.12
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide?

The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide (CID 11179274) is (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide.

What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide?

The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide is CC1(CS(=O)(=O)C[C@H](N[C@@H](c2ccccc2O)C(F)(F)F)C(=O)NC2(C#N)CC2)CCCC1.

What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide?

The InChIKey is NSQOEAWXPQRNDP-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H28F3N3O4S/c1-20(8-4-5-9-20)14-33(31,32)12-16(19(30)28-21(13-26)10-11-21)27-18(22(23,24)25)15-6-2-3-7-17(15)29/h2-3,6-7,16,18,27,29H,4-5,8-12,14H2,1H3,(H,28,30)/t16-,18-/m0/s1.

What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide?

(2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide has a molecular weight of 487.54 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-cyanocyclopropyl)-3-[(1-methylcyclopentyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(2-hydroxyphenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11179274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).