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

C36H44FN3O3 — CID 25100062

IUPAC[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCN(C)C)C[C@H]1C(=O)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C36H44FN3O3/c1-25-29(16-10-17-32(25)37)34-30(35(42)27-14-9-15-28(41)22-27)23-39(20-8-7-19-38(2)3)24-31(34)36(43)40-21-11-18-33(40)26-12-5-4-6-13-26/h4-6,9-10,12-17,22,30-31,33-34,41H,7-8,11,18-21,23-24H2,1-3H3/t30-,31+,33-,34+/m0/s1
InChIKeyNNFFOWUWSRHTII-CQTJZZDYSA-N
MW585.76 g/mol
LogP6.06
Rot. Bonds10

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

[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 25100062) has the molecular formula C36H44FN3O3 and a molecular weight of 585.76 g/mol. Its IUPAC name is [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID25100062
Molecular FormulaC36H44FN3O3
Molecular Weight585.76 g/mol
Exact Mass585.34
IUPAC Name[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCN(C)C)C[C@H]1C(=O)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C36H44FN3O3/c1-25-29(16-10-17-32(25)37)34-30(35(42)27-14-9-15-28(41)22-27)23-39(20-8-7-19-38(2)3)24-31(34)36(43)40-21-11-18-33(40)26-12-5-4-6-13-26/h4-6,9-10,12-17,22,30-31,33-34,41H,7-8,11,18-21,23-24H2,1-3H3/t30-,31+,33-,34+/m0/s1
InChIKeyNNFFOWUWSRHTII-CQTJZZDYSA-N
XLogP6.06
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 56.06
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 [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 25100062) is [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCCN(C)C)C[C@H]1C(=O)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is NNFFOWUWSRHTII-CQTJZZDYSA-N. The full InChI is InChI=1S/C36H44FN3O3/c1-25-29(16-10-17-32(25)37)34-30(35(42)27-14-9-15-28(41)22-27)23-39(20-8-7-19-38(2)3)24-31(34)36(43)40-21-11-18-33(40)26-12-5-4-6-13-26/h4-6,9-10,12-17,22,30-31,33-34,41H,7-8,11,18-21,23-24H2,1-3H3/t30-,31+,33-,34+/m0/s1.
What are the key properties of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 585.76 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 25100062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).