[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone

C31H34F2N2O2 — CID 68880558

IUPAC[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone
SMILESCc1cccc(C2[C@@H](C(=O)c3cccc(F)c3)CN(CCN(C)C)C[C@H]2C(=O)c2cccc(F)c2)c1C
InChIInChI=1S/C31H34F2N2O2/c1-20-8-5-13-26(21(20)2)29-27(30(36)22-9-6-11-24(32)16-22)18-35(15-14-34(3)4)19-28(29)31(37)23-10-7-12-25(33)17-23/h5-13,16-17,27-29H,14-15,18-19H2,1-4H3/t27-,28+,29?
InChIKeyIMESYXQCEHDYHV-ULJKERAFSA-N
MW504.62 g/mol
LogP5.54
Rot. Bonds8

About [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone

[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone (PubChem CID 68880558) has the molecular formula C31H34F2N2O2 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone
PubChem CID68880558
Molecular FormulaC31H34F2N2O2
Molecular Weight504.62 g/mol
Exact Mass504.26
IUPAC Name[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone
SMILESCc1cccc(C2[C@@H](C(=O)c3cccc(F)c3)CN(CCN(C)C)C[C@H]2C(=O)c2cccc(F)c2)c1C
InChIInChI=1S/C31H34F2N2O2/c1-20-8-5-13-26(21(20)2)29-27(30(36)22-9-6-11-24(32)16-22)18-35(15-14-34(3)4)19-28(29)31(37)23-10-7-12-25(33)17-23/h5-13,16-17,27-29H,14-15,18-19H2,1-4H3/t27-,28+,29?
InChIKeyIMESYXQCEHDYHV-ULJKERAFSA-N
XLogP5.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone
CID 68880745
bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69173460
methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
CID 91438600
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961
[(5S)-5-benzoyl-1-[2-(dimethylamino)ethyl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 90821158
[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607
methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
CID 16725625
[(3R,5R)-1-[3-(dimethylamino)propylsulfonyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68883011
[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
2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 68882913
[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68881958

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone (CID 68880558) is [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone is Cc1cccc(C2[C@@H](C(=O)c3cccc(F)c3)CN(CCN(C)C)C[C@H]2C(=O)c2cccc(F)c2)c1C.
What is the InChIKey of [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone?
The InChIKey is IMESYXQCEHDYHV-ULJKERAFSA-N. The full InChI is InChI=1S/C31H34F2N2O2/c1-20-8-5-13-26(21(20)2)29-27(30(36)22-9-6-11-24(32)16-22)18-35(15-14-34(3)4)19-28(29)31(37)23-10-7-12-25(33)17-23/h5-13,16-17,27-29H,14-15,18-19H2,1-4H3/t27-,28+,29?.
What are the key properties of [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone?
[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone has a molecular weight of 504.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 68880558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).