[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone

C31H42FN3O3 — CID 25101596

IUPAC[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN(C)C)CC1C(=O)N1CCC[C@H]1C
InChIInChI=1S/C31H42FN3O3/c1-21-10-9-17-35(21)31(38)27-20-34(16-6-5-15-33(3)4)19-26(30(37)23-11-7-12-24(36)18-23)29(27)25-13-8-14-28(32)22(25)2/h7-8,11-14,18,21,26-27,29,36H,5-6,9-10,15-17,19-20H2,1-4H3/t21-,26?,27?,29?/m1/s1
InChIKeyWUKOMIZFBRIYCC-IULQEBKRSA-N
MW523.69 g/mol
LogP4.71
Rot. Bonds9

About [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone

[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 25101596) has the molecular formula C31H42FN3O3 and a molecular weight of 523.69 g/mol. Its IUPAC name is [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID25101596
Molecular FormulaC31H42FN3O3
Molecular Weight523.69 g/mol
Exact Mass523.32
IUPAC Name[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN(C)C)CC1C(=O)N1CCC[C@H]1C
InChIInChI=1S/C31H42FN3O3/c1-21-10-9-17-35(21)31(38)27-20-34(16-6-5-15-33(3)4)19-26(30(37)23-11-7-12-24(36)18-23)29(27)25-13-8-14-28(32)22(25)2/h7-8,11-14,18,21,26-27,29,36H,5-6,9-10,15-17,19-20H2,1-4H3/t21-,26?,27?,29?/m1/s1
InChIKeyWUKOMIZFBRIYCC-IULQEBKRSA-N
XLogP4.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 25101596) is [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN(C)C)CC1C(=O)N1CCC[C@H]1C.
What is the InChIKey of [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is WUKOMIZFBRIYCC-IULQEBKRSA-N. The full InChI is InChI=1S/C31H42FN3O3/c1-21-10-9-17-35(21)31(38)27-20-34(16-6-5-15-33(3)4)19-26(30(37)23-11-7-12-24(36)18-23)29(27)25-13-8-14-28(32)22(25)2/h7-8,11-14,18,21,26-27,29,36H,5-6,9-10,15-17,19-20H2,1-4H3/t21-,26?,27?,29?/m1/s1.
What are the key properties of [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 523.69 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 25101596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).