[(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone

C33H41F4N3O3 — CID 90730472

About [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 90730472) has the molecular formula C33H41F4N3O3 and a molecular weight of 603.70 g/mol. Its IUPAC name is [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 90730472
• Molecular Formula: C33H41F4N3O3
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.31
• IUPAC Name: [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: Cc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCNC2CCC2)C[C@H]1C(=O)N1CCC[C@H]1C(F)(F)F
• InChI: InChI=1S/C33H41F4N3O3/c1-21-25(12-6-13-28(21)34)30-26(31(42)22-8-4-11-24(41)18-22)19-39(16-3-2-15-38-23-9-5-10-23)20-27(30)32(43)40-17-7-14-29(40)33(35,36)37/h4,6,8,11-13,18,23,26-27,29-30,38,41H,2-3,5,7,9-10,14-17,19-20H2,1H3/t26-,27+,29-,30+/m0/s1
• InChIKey: XELBQXHDAJICER-GCRMGGTCSA-N
• XLogP: 5.83
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 90730472) is [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.

What is the SMILES notation for [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The canonical SMILES for [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCNC2CCC2)C[C@H]1C(=O)N1CCC[C@H]1C(F)(F)F.

What is the InChIKey of [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The InChIKey is XELBQXHDAJICER-GCRMGGTCSA-N. The full InChI is InChI=1S/C33H41F4N3O3/c1-21-25(12-6-13-28(21)34)30-26(31(42)22-8-4-11-24(41)18-22)19-39(16-3-2-15-38-23-9-5-10-23)20-27(30)32(43)40-17-7-14-29(40)33(35,36)37/h4,6,8,11-13,18,23,26-27,29-30,38,41H,2-3,5,7,9-10,14-17,19-20H2,1H3/t26-,27+,29-,30+/m0/s1.

What are the key properties of [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?

[(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 603.70 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 90730472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).