2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C22H29F3N4O4 — CID 54642638

About 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 54642638) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• PubChem CID: 54642638
• Molecular Formula: C22H29F3N4O4
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.21
• IUPAC Name: 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• SMILES: O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCCN1CCCC1
• InChI: InChI=1S/C22H29F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-8,17-19,30H,1-2,9-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m1/s1
• InChIKey: HCUSEGCDRSIHAZ-GUDVDZBRSA-N
• XLogP: 2.11
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The IUPAC name of 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 54642638) is 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

What is the SMILES notation for 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The canonical SMILES for 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](CO)O1)NCCN1CCCC1.

What is the InChIKey of 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The InChIKey is HCUSEGCDRSIHAZ-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H29F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-8,17-19,30H,1-2,9-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m1/s1.

What are the key properties of 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 470.49 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 54642638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).