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

C31H35FN2O4 — CID 68881958

IUPAC[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C[C@H](C)N(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C31H35FN2O4/c1-19(33(3)4)16-34-17-26(30(37)21-8-5-10-23(35)14-21)29(25-12-7-13-28(32)20(25)2)27(18-34)31(38)22-9-6-11-24(36)15-22/h5-15,19,26-27,29,35-36H,16-18H2,1-4H3/t19-,26-,27-/m0/s1
InChIKeyABYGGCUJWMVVDO-DOYMOWJKSA-N
MW518.63 g/mol
LogP4.89
Rot. Bonds8

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

[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 68881958) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID68881958
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C[C@H](C)N(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C31H35FN2O4/c1-19(33(3)4)16-34-17-26(30(37)21-8-5-10-23(35)14-21)29(25-12-7-13-28(32)20(25)2)27(18-34)31(38)22-9-6-11-24(36)15-22/h5-15,19,26-27,29,35-36H,16-18H2,1-4H3/t19-,26-,27-/m0/s1
InChIKeyABYGGCUJWMVVDO-DOYMOWJKSA-N
XLogP4.89
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 68881958) is [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C[C@H](C)N(C)C)C[C@@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is ABYGGCUJWMVVDO-DOYMOWJKSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-19(33(3)4)16-34-17-26(30(37)21-8-5-10-23(35)14-21)29(25-12-7-13-28(32)20(25)2)27(18-34)31(38)22-9-6-11-24(36)15-22/h5-15,19,26-27,29,35-36H,16-18H2,1-4H3/t19-,26-,27-/m0/s1.
What are the key properties of [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 518.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 68881958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).