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

C35H41F2N3O2 — CID 68880745

IUPAC[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone
SMILESCc1cccc(C2[C@@H](C(=O)c3cccc(F)c3)CN(CCCN3CCN(C)CC3)C[C@H]2C(=O)c2cccc(F)c2)c1C
InChIInChI=1S/C35H41F2N3O2/c1-24-8-4-13-30(25(24)2)33-31(34(41)26-9-5-11-28(36)20-26)22-40(15-7-14-39-18-16-38(3)17-19-39)23-32(33)35(42)27-10-6-12-29(37)21-27/h4-6,8-13,20-21,31-33H,7,14-19,22-23H2,1-3H3/t31-,32+,33?
InChIKeyQAYJXWWYMJBKAZ-IQHLECGASA-N
MW573.73 g/mol
LogP5.62
Rot. Bonds9

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

[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone (PubChem CID 68880745) has the molecular formula C35H41F2N3O2 and a molecular weight of 573.73 g/mol. Its IUPAC name is [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone
PubChem CID68880745
Molecular FormulaC35H41F2N3O2
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone
SMILESCc1cccc(C2[C@@H](C(=O)c3cccc(F)c3)CN(CCCN3CCN(C)CC3)C[C@H]2C(=O)c2cccc(F)c2)c1C
InChIInChI=1S/C35H41F2N3O2/c1-24-8-4-13-30(25(24)2)33-31(34(41)26-9-5-11-28(36)20-26)22-40(15-7-14-39-18-16-38(3)17-19-39)23-32(33)35(42)27-10-6-12-29(37)21-27/h4-6,8-13,20-21,31-33H,7,14-19,22-23H2,1-3H3/t31-,32+,33?
InChIKeyQAYJXWWYMJBKAZ-IQHLECGASA-N
XLogP5.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607
[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone
CID 68880558
[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone
CID 173119869
[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
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
methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
CID 16725625
4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
CID 91046657
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69174575
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69185705
1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one
CID 16725440

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone (CID 68880745) is [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone is Cc1cccc(C2[C@@H](C(=O)c3cccc(F)c3)CN(CCCN3CCN(C)CC3)C[C@H]2C(=O)c2cccc(F)c2)c1C.
What is the InChIKey of [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone?
The InChIKey is QAYJXWWYMJBKAZ-IQHLECGASA-N. The full InChI is InChI=1S/C35H41F2N3O2/c1-24-8-4-13-30(25(24)2)33-31(34(41)26-9-5-11-28(36)20-26)22-40(15-7-14-39-18-16-38(3)17-19-39)23-32(33)35(42)27-10-6-12-29(37)21-27/h4-6,8-13,20-21,31-33H,7,14-19,22-23H2,1-3H3/t31-,32+,33?.
What are the key properties of [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone?
[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone has a molecular weight of 573.73 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 68880745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).