[(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone

C30H31FN2O4 — CID 68880359

About [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 68880359) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 68880359
• Molecular Formula: C30H31FN2O4
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.23
• IUPAC Name: [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C2CCNC2)C[C@@H]1C(=O)c1cccc(O)c1
• InChI: InChI=1S/C30H31FN2O4/c1-18-24(9-4-10-27(18)31)28-25(29(36)19-5-2-7-22(34)13-19)16-33(21-11-12-32-15-21)17-26(28)30(37)20-6-3-8-23(35)14-20/h2-10,13-14,21,25-26,28,32,34-35H,11-12,15-17H2,1H3/t21?,25-,26-/m0/s1
• InChIKey: JTNPGBZTIHGNPO-RMFXBNNXSA-N
• XLogP: 4.30
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 68880359) is [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone.

What is the SMILES notation for [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone?

The canonical SMILES for [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C2CCNC2)C[C@@H]1C(=O)c1cccc(O)c1.

What is the InChIKey of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone?

The InChIKey is JTNPGBZTIHGNPO-RMFXBNNXSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-18-24(9-4-10-27(18)31)28-25(29(36)19-5-2-7-22(34)13-19)16-33(21-11-12-32-15-21)17-26(28)30(37)20-6-3-8-23(35)14-20/h2-10,13-14,21,25-26,28,32,34-35H,11-12,15-17H2,1H3/t21?,25-,26-/m0/s1.

What are the key properties of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone?

[(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 502.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 68880359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).