3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H38FNO5 — CID 172561262

IUPAC3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCCOc1cc(CN2CCC(COc3cccc(CCC(=O)O)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H38FNO5/c1-3-37-29-19-25(20-30(38-4-2)32(29)26-9-11-27(33)12-10-26)21-34-16-14-24(15-17-34)22-39-28-7-5-6-23(18-28)8-13-31(35)36/h5-7,9-12,18-20,24H,3-4,8,13-17,21-22H2,1-2H3,(H,35,36)
InChIKeyCDNLPNBGPNMJHL-UHFFFAOYSA-N
MW535.66 g/mol
LogP6.60
Rot. Bonds13

About 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 172561262) has the molecular formula C32H38FNO5 and a molecular weight of 535.66 g/mol. Its IUPAC name is 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID172561262
Molecular FormulaC32H38FNO5
Molecular Weight535.66 g/mol
Exact Mass535.27
IUPAC Name3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCCOc1cc(CN2CCC(COc3cccc(CCC(=O)O)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H38FNO5/c1-3-37-29-19-25(20-30(38-4-2)32(29)26-9-11-27(33)12-10-26)21-34-16-14-24(15-17-34)22-39-28-7-5-6-23(18-28)8-13-31(35)36/h5-7,9-12,18-20,24H,3-4,8,13-17,21-22H2,1-2H3,(H,35,36)
InChIKeyCDNLPNBGPNMJHL-UHFFFAOYSA-N
XLogP6.60
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
CID 166065021
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
[1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
CID 68525548
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67400938
8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 68720881
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
3-[3-chloro-5-(cyclopropylmethoxy)phenyl]propanoic acid
CID 117389863
4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid
CID 175913163
[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 43922406
4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 175913140
N-[(4-fluorophenyl)methyl]-3-[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 25368960

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 172561262) is 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is CCOc1cc(CN2CCC(COc3cccc(CCC(=O)O)c3)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is CDNLPNBGPNMJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO5/c1-3-37-29-19-25(20-30(38-4-2)32(29)26-9-11-27(33)12-10-26)21-34-16-14-24(15-17-34)22-39-28-7-5-6-23(18-28)8-13-31(35)36/h5-7,9-12,18-20,24H,3-4,8,13-17,21-22H2,1-2H3,(H,35,36).
What are the key properties of 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 535.66 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 172561262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).