[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium

C32H37FN3O5+ — CID 91292697

IUPAC[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)C(=O)NN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@@H](C(=O)c2cccc(O)c2)C1
InChIInChI=1S/C32H36FN3O5/c1-5-15-36(3,4)32(41)34-35-18-26(30(39)21-9-6-11-23(37)16-21)29(25-13-8-14-28(33)20(25)2)27(19-35)31(40)22-10-7-12-24(38)17-22/h6-14,16-17,26-27,29H,5,15,18-19H2,1-4H3,(H2-,34,37,38,41)/p+1/t26-,27-/m0/s1
InChIKeyQXMQYJMERCRCMG-SVBPBHIXSA-O
MW562.66 g/mol
LogP5.05
Rot. Bonds8

About [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium

[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium (PubChem CID 91292697) has the molecular formula C32H37FN3O5+ and a molecular weight of 562.66 g/mol. Its IUPAC name is [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium.

Molecular Properties

Compound Name[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium
PubChem CID91292697
Molecular FormulaC32H37FN3O5+
Molecular Weight562.66 g/mol
Exact Mass562.27
IUPAC Name[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)C(=O)NN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@@H](C(=O)c2cccc(O)c2)C1
InChIInChI=1S/C32H36FN3O5/c1-5-15-36(3,4)32(41)34-35-18-26(30(39)21-9-6-11-23(37)16-21)29(25-13-8-14-28(33)20(25)2)27(19-35)31(40)22-10-7-12-24(38)17-22/h6-14,16-17,26-27,29H,5,15,18-19H2,1-4H3,(H2-,34,37,38,41)/p+1/t26-,27-/m0/s1
InChIKeyQXMQYJMERCRCMG-SVBPBHIXSA-O
XLogP5.05
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 16725783
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68882352
[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68881958
[(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
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68883367
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69174542
[(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68880359
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69174575
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961
1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 68882971

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium?
The IUPAC name of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium (CID 91292697) is [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium.
What is the SMILES notation for [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium?
The canonical SMILES for [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium is CCC[N+](C)(C)C(=O)NN1C[C@H](C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)[C@@H](C(=O)c2cccc(O)c2)C1.
What is the InChIKey of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium?
The InChIKey is QXMQYJMERCRCMG-SVBPBHIXSA-O. The full InChI is InChI=1S/C32H36FN3O5/c1-5-15-36(3,4)32(41)34-35-18-26(30(39)21-9-6-11-23(37)16-21)29(25-13-8-14-28(33)20(25)2)27(19-35)31(40)22-10-7-12-24(38)17-22/h6-14,16-17,26-27,29H,5,15,18-19H2,1-4H3,(H2-,34,37,38,41)/p+1/t26-,27-/m0/s1.
What are the key properties of [(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium?
[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium has a molecular weight of 562.66 g/mol, XLogP of 5.05, 8 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)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]carbamoyl-dimethyl-propylazanium is sourced from PubChem (CID 91292697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).