[(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone

C28H26F3NO3 — CID 68880815

IUPAC[(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2ccccc2F)CN(CCO)C[C@@H]1C(=O)c1ccccc1F
InChIInChI=1S/C28H26F3NO3/c1-17-18(9-6-12-23(17)29)26-21(27(34)19-7-2-4-10-24(19)30)15-32(13-14-33)16-22(26)28(35)20-8-3-5-11-25(20)31/h2-12,21-22,26,33H,13-16H2,1H3/t21-,22-/m0/s1
InChIKeyBLGZFRFITQBZKA-VXKWHMMOSA-N
MW481.51 g/mol
LogP4.80
Rot. Bonds7

About [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone

[(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone (PubChem CID 68880815) has the molecular formula C28H26F3NO3 and a molecular weight of 481.51 g/mol. Its IUPAC name is [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone
PubChem CID68880815
Molecular FormulaC28H26F3NO3
Molecular Weight481.51 g/mol
Exact Mass481.19
IUPAC Name[(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2ccccc2F)CN(CCO)C[C@@H]1C(=O)c1ccccc1F
InChIInChI=1S/C28H26F3NO3/c1-17-18(9-6-12-23(17)29)26-21(27(34)19-7-2-4-10-24(19)30)15-32(13-14-33)16-22(26)28(35)20-8-3-5-11-25(20)31/h2-12,21-22,26,33H,13-16H2,1H3/t21-,22-/m0/s1
InChIKeyBLGZFRFITQBZKA-VXKWHMMOSA-N
XLogP4.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone (CID 68880815) is [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2ccccc2F)CN(CCO)C[C@@H]1C(=O)c1ccccc1F.
What is the InChIKey of [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone?
The InChIKey is BLGZFRFITQBZKA-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H26F3NO3/c1-17-18(9-6-12-23(17)29)26-21(27(34)19-7-2-4-10-24(19)30)15-32(13-14-33)16-22(26)28(35)20-8-3-5-11-25(20)31/h2-12,21-22,26,33H,13-16H2,1H3/t21-,22-/m0/s1.
What are the key properties of [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone?
[(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone has a molecular weight of 481.51 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(2-fluorobenzoyl)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)piperidin-3-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 68880815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).