(5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H34FN3O9 — CID 171670888

IUPAC(5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)Cc1cc(CN[C@@H]2CCC(=O)NC2c2ccccc2F)ccc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H26FN3O2.C6H8O7/c1-25(2)13-15-11-14(7-9-19(15)26)12-23-18-8-10-20(27)24-21(18)16-5-3-4-6-17(16)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,9,11,18,21,23,26H,8,10,12-13H2,1-2H3,(H,24,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,21?;/m1./s1
InChIKeyBTMLWYJQKOIEHC-APUUZKBCSA-N
MW563.58 g/mol
LogP1.45
Rot. Bonds11

About (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

(5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670888) has the molecular formula C27H34FN3O9 and a molecular weight of 563.58 g/mol. Its IUPAC name is (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670888
Molecular FormulaC27H34FN3O9
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name(5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)Cc1cc(CN[C@@H]2CCC(=O)NC2c2ccccc2F)ccc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H26FN3O2.C6H8O7/c1-25(2)13-15-11-14(7-9-19(15)26)12-23-18-8-10-20(27)24-21(18)16-5-3-4-6-17(16)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,9,11,18,21,23,26H,8,10,12-13H2,1-2H3,(H,24,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,21?;/m1./s1
InChIKeyBTMLWYJQKOIEHC-APUUZKBCSA-N
XLogP1.45
TPSA196.73 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 51.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670888) is (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)Cc1cc(CN[C@@H]2CCC(=O)NC2c2ccccc2F)ccc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BTMLWYJQKOIEHC-APUUZKBCSA-N. The full InChI is InChI=1S/C21H26FN3O2.C6H8O7/c1-25(2)13-15-11-14(7-9-19(15)26)12-23-18-8-10-20(27)24-21(18)16-5-3-4-6-17(16)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,9,11,18,21,23,26H,8,10,12-13H2,1-2H3,(H,24,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,21?;/m1./s1.
What are the key properties of (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
(5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 563.58 g/mol, XLogP of 1.45, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylamino]-6-(2-fluorophenyl)piperidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).