methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate

C26H33ClFN3O3 — CID 29258919

IUPACmethyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cc(Cl)ccc2O)CC[C@H]1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H33ClFN3O3/c1-34-26(33)9-6-19-17-29(18-20-16-21(27)7-8-25(20)32)11-10-23(19)30-12-14-31(15-13-30)24-5-3-2-4-22(24)28/h2-5,7-8,16,19,23,32H,6,9-15,17-18H2,1H3/t19-,23+/m0/s1
InChIKeyUKGBTMJIACCEAH-WMZHIEFXSA-N
MW490.02 g/mol
LogP4.15
Rot. Bonds7

About methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate (PubChem CID 29258919) has the molecular formula C26H33ClFN3O3 and a molecular weight of 490.02 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
PubChem CID29258919
Molecular FormulaC26H33ClFN3O3
Molecular Weight490.02 g/mol
Exact Mass489.22
IUPAC Namemethyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(Cc2cc(Cl)ccc2O)CC[C@H]1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H33ClFN3O3/c1-34-26(33)9-6-19-17-29(18-20-16-21(27)7-8-25(20)32)11-10-23(19)30-12-14-31(15-13-30)24-5-3-2-4-22(24)28/h2-5,7-8,16,19,23,32H,6,9-15,17-18H2,1H3/t19-,23+/m0/s1
InChIKeyUKGBTMJIACCEAH-WMZHIEFXSA-N
XLogP4.15
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.02
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 29210381
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 26336414
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
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
methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 133124408
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(3-methylphenyl)methyl]piperidin-3-yl]propanoate
CID 29209050
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-[(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-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 45236041
N-cyclopentyl-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 56857828

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate (CID 29258919) is methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate is COC(=O)CC[C@H]1CN(Cc2cc(Cl)ccc2O)CC[C@H]1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate?
The InChIKey is UKGBTMJIACCEAH-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H33ClFN3O3/c1-34-26(33)9-6-19-17-29(18-20-16-21(27)7-8-25(20)32)11-10-23(19)30-12-14-31(15-13-30)24-5-3-2-4-22(24)28/h2-5,7-8,16,19,23,32H,6,9-15,17-18H2,1H3/t19-,23+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate?
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate has a molecular weight of 490.02 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate is sourced from PubChem (CID 29258919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).