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

C35H48FN3O3 — CID 25100061

IUPAC[(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)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]1C1CCCC1
InChIInChI=1S/C35H48FN3O3/c1-24-28(15-9-16-31(24)36)33-29(34(41)26-13-8-14-27(40)21-26)22-38(19-7-6-18-37(2)3)23-30(33)35(42)39-20-10-17-32(39)25-11-4-5-12-25/h8-9,13-16,21,25,29-30,32-33,40H,4-7,10-12,17-20,22-23H2,1-3H3/t29-,30+,32-,33+/m0/s1
InChIKeyNLXYMJKEHJCNGL-NTQAFHMMSA-N
MW577.79 g/mol
LogP5.88
Rot. Bonds10

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

[(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 25100061) has the molecular formula C35H48FN3O3 and a molecular weight of 577.79 g/mol. Its IUPAC name is [(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID25100061
Molecular FormulaC35H48FN3O3
Molecular Weight577.79 g/mol
Exact Mass577.37
IUPAC Name[(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)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]1C1CCCC1
InChIInChI=1S/C35H48FN3O3/c1-24-28(15-9-16-31(24)36)33-29(34(41)26-13-8-14-27(40)21-26)22-38(19-7-6-18-37(2)3)23-30(33)35(42)39-20-10-17-32(39)25-11-4-5-12-25/h8-9,13-16,21,25,29-30,32-33,40H,4-7,10-12,17-20,22-23H2,1-3H3/t29-,30+,32-,33+/m0/s1
InChIKeyNLXYMJKEHJCNGL-NTQAFHMMSA-N
XLogP5.88
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 55.88
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)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 25100061) is [(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)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]1C1CCCC1.
What is the InChIKey of [(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is NLXYMJKEHJCNGL-NTQAFHMMSA-N. The full InChI is InChI=1S/C35H48FN3O3/c1-24-28(15-9-16-31(24)36)33-29(34(41)26-13-8-14-27(40)21-26)22-38(19-7-6-18-37(2)3)23-30(33)35(42)39-20-10-17-32(39)25-11-4-5-12-25/h8-9,13-16,21,25,29-30,32-33,40H,4-7,10-12,17-20,22-23H2,1-3H3/t29-,30+,32-,33+/m0/s1.
What are the key properties of [(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 577.79 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 25100061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).