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

C33H38FN3O4 — CID 173145247

IUPAC[(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)N2CCC[C@H]2CN(C)C)C[C@@H]1c1ccccc1O
InChIInChI=1S/C33H38FN3O4/c1-21-25(13-7-14-29(21)34)31-27(26-12-4-5-15-30(26)39)19-36(33(41)37-16-8-10-23(37)18-35(2)3)20-28(31)32(40)22-9-6-11-24(38)17-22/h4-7,9,11-15,17,23,27-28,31,38-39H,8,10,16,18-20H2,1-3H3/t23-,27+,28-,31+/m0/s1
InChIKeyKZXHVLGFNFWCLM-GOGGMHKJSA-N
MW559.68 g/mol
LogP5.37
Rot. Bonds6

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

[(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 173145247) has the molecular formula C33H38FN3O4 and a molecular weight of 559.68 g/mol. Its IUPAC name is [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID173145247
Molecular FormulaC33H38FN3O4
Molecular Weight559.68 g/mol
Exact Mass559.28
IUPAC Name[(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)N2CCC[C@H]2CN(C)C)C[C@@H]1c1ccccc1O
InChIInChI=1S/C33H38FN3O4/c1-21-25(13-7-14-29(21)34)31-27(26-12-4-5-15-30(26)39)19-36(33(41)37-16-8-10-23(37)18-35(2)3)20-28(31)32(40)22-9-6-11-24(38)17-22/h4-7,9,11-15,17,23,27-28,31,38-39H,8,10,16,18-20H2,1-3H3/t23-,27+,28-,31+/m0/s1
InChIKeyKZXHVLGFNFWCLM-GOGGMHKJSA-N
XLogP5.37
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone with MolForge

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Related Compounds

[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69174575
2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone
CID 87727181
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
[(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91600781
1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 68882971
4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
CID 91046657
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,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
bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69173460
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 173145247) is [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)N2CCC[C@H]2CN(C)C)C[C@@H]1c1ccccc1O.
What is the InChIKey of [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is KZXHVLGFNFWCLM-GOGGMHKJSA-N. The full InChI is InChI=1S/C33H38FN3O4/c1-21-25(13-7-14-29(21)34)31-27(26-12-4-5-15-30(26)39)19-36(33(41)37-16-8-10-23(37)18-35(2)3)20-28(31)32(40)22-9-6-11-24(38)17-22/h4-7,9,11-15,17,23,27-28,31,38-39H,8,10,16,18-20H2,1-3H3/t23-,27+,28-,31+/m0/s1.
What are the key properties of [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 559.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-1-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-4-(3-fluoro-2-methylphenyl)-5-(2-hydroxyphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 173145247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).