3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid

C30H32F2N2O5 — CID 52933264

IUPAC3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)N(CCC(=O)O)Cc3ccccc3)C2)cc1
InChIInChI=1S/C30H32F2N2O5/c1-38-28-17-27(32)26(31)16-25(28)23-9-11-24(12-10-23)39-20-22-8-5-14-33(19-22)30(37)34(15-13-29(35)36)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,16-17,22H,5,8,13-15,18-20H2,1H3,(H,35,36)
InChIKeyYQUUMCPMXJMVLP-UHFFFAOYSA-N
MW538.59 g/mol
LogP5.83
Rot. Bonds10

About 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid

3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 52933264) has the molecular formula C30H32F2N2O5 and a molecular weight of 538.59 g/mol. Its IUPAC name is 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid
PubChem CID52933264
Molecular FormulaC30H32F2N2O5
Molecular Weight538.59 g/mol
Exact Mass538.23
IUPAC Name3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)N(CCC(=O)O)Cc3ccccc3)C2)cc1
InChIInChI=1S/C30H32F2N2O5/c1-38-28-17-27(32)26(31)16-25(28)23-9-11-24(12-10-23)39-20-22-8-5-14-33(19-22)30(37)34(15-13-29(35)36)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,16-17,22H,5,8,13-15,18-20H2,1H3,(H,35,36)
InChIKeyYQUUMCPMXJMVLP-UHFFFAOYSA-N
XLogP5.83
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid 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

N-(2-cyanoethyl)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carboxamide
CID 67151504
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid
CID 53240908
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
CID 91832984
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45181476

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid (CID 52933264) is 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid is COc1cc(F)c(F)cc1-c1ccc(OCC2CCCN(C(=O)N(CCC(=O)O)Cc3ccccc3)C2)cc1.
What is the InChIKey of 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is YQUUMCPMXJMVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O5/c1-38-28-17-27(32)26(31)16-25(28)23-9-11-24(12-10-23)39-20-22-8-5-14-33(19-22)30(37)34(15-13-29(35)36)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,16-17,22H,5,8,13-15,18-20H2,1H3,(H,35,36).
What are the key properties of 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid?
3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 538.59 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 52933264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).