[1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C28H35F4N3O2 — CID 173147661

About [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 173147661) has the molecular formula C28H35F4N3O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 173147661
• Molecular Formula: C28H35F4N3O2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.27
• IUPAC Name: [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: Cc1c(F)cccc1C1CCN(CCC[C@H](N)N2CCC[C@H]2C(F)(F)F)CC1C(=O)c1cccc(O)c1
• InChI: InChI=1S/C28H35F4N3O2/c1-18-21(8-3-9-24(18)29)22-12-15-34(17-23(22)27(37)19-6-2-7-20(36)16-19)13-5-11-26(33)35-14-4-10-25(35)28(30,31)32/h2-3,6-9,16,22-23,25-26,36H,4-5,10-15,17,33H2,1H3/t22?,23?,25-,26+/m0/s1
• InChIKey: ZRHGNEOKHRFTCI-AQDDZDTPSA-N
• XLogP: 5.22
• TPSA: 69.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 173147661) is [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

What is the SMILES notation for [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The canonical SMILES for [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1CCN(CCC[C@H](N)N2CCC[C@H]2C(F)(F)F)CC1C(=O)c1cccc(O)c1.

What is the InChIKey of [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The InChIKey is ZRHGNEOKHRFTCI-AQDDZDTPSA-N. The full InChI is InChI=1S/C28H35F4N3O2/c1-18-21(8-3-9-24(18)29)22-12-15-34(17-23(22)27(37)19-6-2-7-20(36)16-19)13-5-11-26(33)35-14-4-10-25(35)28(30,31)32/h2-3,6-9,16,22-23,25-26,36H,4-5,10-15,17,33H2,1H3/t22?,23?,25-,26+/m0/s1.

What are the key properties of [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

[1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 521.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4R)-4-amino-4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 173147661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).