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

C28H33F4N3O3 — CID 91099208

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

[(3R,4R,5S)-1-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 91099208) has the molecular formula C28H33F4N3O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is [(3R,4R,5S)-1-(3-aminopropyl)-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-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 91099208
• Molecular Formula: C28H33F4N3O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.25
• IUPAC Name: [(3R,4R,5S)-1-(3-aminopropyl)-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(CCCN)C[C@H]1C(=O)N1CCC[C@H]1C(F)(F)F
• InChI: InChI=1S/C28H33F4N3O3/c1-17-20(8-3-9-23(17)29)25-21(26(37)18-6-2-7-19(36)14-18)15-34(12-5-11-33)16-22(25)27(38)35-13-4-10-24(35)28(30,31)32/h2-3,6-9,14,21-22,24-25,36H,4-5,10-13,15-16,33H2,1H3/t21-,22+,24-,25+/m0/s1
• InChIKey: OJMFWQIWFIISSQ-TVYALGDOSA-N
• XLogP: 4.26
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-1-(3-aminopropyl)-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-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 91099208) is [(3R,4R,5S)-1-(3-aminopropyl)-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-(3-aminopropyl)-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-(3-aminopropyl)-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(CCCN)C[C@H]1C(=O)N1CCC[C@H]1C(F)(F)F.

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

The InChIKey is OJMFWQIWFIISSQ-TVYALGDOSA-N. The full InChI is InChI=1S/C28H33F4N3O3/c1-17-20(8-3-9-23(17)29)25-21(26(37)18-6-2-7-19(36)14-18)15-34(12-5-11-33)16-22(25)27(38)35-13-4-10-24(35)28(30,31)32/h2-3,6-9,14,21-22,24-25,36H,4-5,10-13,15-16,33H2,1H3/t21-,22+,24-,25+/m0/s1.

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

[(3R,4R,5S)-1-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 535.58 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-1-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 91099208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).