3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid

C27H34FN3O2 — CID 118760019

IUPAC3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H34FN3O2/c28-24-7-3-4-8-26(24)30-15-13-29(14-16-30)25-11-12-31(19-22(25)9-10-27(32)33)23-17-20-5-1-2-6-21(20)18-23/h1-8,22-23,25H,9-19H2,(H,32,33)/t22-,25+/m0/s1
InChIKeyFDYGKWXOWVYQPM-WIOPSUGQSA-N
MW451.59 g/mol
LogP3.67
Rot. Bonds6

About 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid (PubChem CID 118760019) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid
PubChem CID118760019
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C27H34FN3O2/c28-24-7-3-4-8-26(24)30-15-13-29(14-16-30)25-11-12-31(19-22(25)9-10-27(32)33)23-17-20-5-1-2-6-21(20)18-23/h1-8,22-23,25H,9-19H2,(H,32,33)/t22-,25+/m0/s1
InChIKeyFDYGKWXOWVYQPM-WIOPSUGQSA-N
XLogP3.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 56857828
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propanoic acid
CID 65059978
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 29210381
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid
CID 72854497
N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
CID 29087467
N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 133115141
3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133135047

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid (CID 118760019) is 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid?
The InChIKey is FDYGKWXOWVYQPM-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H34FN3O2/c28-24-7-3-4-8-26(24)30-15-13-29(14-16-30)25-11-12-31(19-22(25)9-10-27(32)33)23-17-20-5-1-2-6-21(20)18-23/h1-8,22-23,25H,9-19H2,(H,32,33)/t22-,25+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid?
3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid has a molecular weight of 451.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 118760019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).