3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

C27H37FN4O — CID 118760522

IUPAC3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCN1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccccc2F)CC1
InChIInChI=1S/C27H37FN4O/c1-30-15-17-32(18-16-30)26-13-14-31(20-22-7-3-2-4-8-22)21-24(26)11-12-27(33)29-19-23-9-5-6-10-25(23)28/h2-10,24,26H,11-21H2,1H3,(H,29,33)/t24-,26+/m0/s1
InChIKeyCPGDUODWUCWIPD-AZGAKELHSA-N
MW452.62 g/mol
LogP3.36
Rot. Bonds8

About 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 118760522) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID118760522
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCN1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccccc2F)CC1
InChIInChI=1S/C27H37FN4O/c1-30-15-17-32(18-16-30)26-13-14-31(20-22-7-3-2-4-8-22)21-24(26)11-12-27(33)29-19-23-9-5-6-10-25(23)28/h2-10,24,26H,11-21H2,1H3,(H,29,33)/t24-,26+/m0/s1
InChIKeyCPGDUODWUCWIPD-AZGAKELHSA-N
XLogP3.36
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4R)-1-benzyl-4-morpholin-4-ylpiperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 28739752
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 118756858
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72868842
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
2-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 72837100
N-[(2-fluorophenyl)methyl]-3-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42566664
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 126464264
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 45248346
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
CID 29084395
3-[(3S,4R)-1-(2-methylpropyl)-4-morpholin-4-ylpiperidin-3-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 118754967

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide (CID 118760522) is 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide is CN1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccccc2F)CC1.
What is the InChIKey of 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is CPGDUODWUCWIPD-AZGAKELHSA-N. The full InChI is InChI=1S/C27H37FN4O/c1-30-15-17-32(18-16-30)26-13-14-31(20-22-7-3-2-4-8-22)21-24(26)11-12-27(33)29-19-23-9-5-6-10-25(23)28/h2-10,24,26H,11-21H2,1H3,(H,29,33)/t24-,26+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide?
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 452.62 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 118760522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).