[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone

C32H37FN2O5 — CID 69173293

IUPAC[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCCCN[C@@H](CO)CN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@H](C(=O)c2cccc(O)c2)C1
InChIInChI=1S/C32H37FN2O5/c1-3-13-34-23(19-36)16-35-17-27(31(39)21-7-4-9-24(37)14-21)30(26-11-6-12-29(33)20(26)2)28(18-35)32(40)22-8-5-10-25(38)15-22/h4-12,14-15,23,27-28,30,34,36-38H,3,13,16-19H2,1-2H3/t23-,27-,28+,30?/m1/s1
InChIKeyJXULNBDDQVPVIE-OANBTWFCSA-N
MW548.66 g/mol
LogP4.30
Rot. Bonds11

About [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 69173293) has the molecular formula C32H37FN2O5 and a molecular weight of 548.66 g/mol. Its IUPAC name is [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID69173293
Molecular FormulaC32H37FN2O5
Molecular Weight548.66 g/mol
Exact Mass548.27
IUPAC Name[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCCCN[C@@H](CO)CN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@H](C(=O)c2cccc(O)c2)C1
InChIInChI=1S/C32H37FN2O5/c1-3-13-34-23(19-36)16-35-17-27(31(39)21-7-4-9-24(37)14-21)30(26-11-6-12-29(33)20(26)2)28(18-35)32(40)22-8-5-10-25(38)15-22/h4-12,14-15,23,27-28,30,34,36-38H,3,13,16-19H2,1-2H3/t23-,27-,28+,30?/m1/s1
InChIKeyJXULNBDDQVPVIE-OANBTWFCSA-N
XLogP4.30
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 69173293) is [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is CCCN[C@@H](CO)CN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@H](C(=O)c2cccc(O)c2)C1.
What is the InChIKey of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is JXULNBDDQVPVIE-OANBTWFCSA-N. The full InChI is InChI=1S/C32H37FN2O5/c1-3-13-34-23(19-36)16-35-17-27(31(39)21-7-4-9-24(37)14-21)30(26-11-6-12-29(33)20(26)2)28(18-35)32(40)22-8-5-10-25(38)15-22/h4-12,14-15,23,27-28,30,34,36-38H,3,13,16-19H2,1-2H3/t23-,27-,28+,30?/m1/s1.
What are the key properties of [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 548.66 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-3-hydroxy-2-(propylamino)propyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 69173293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).