(3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

C41H48FNO10 — CID 154451371

IUPAC(3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
SMILESCOc1ccc(F)cc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CN(C(=O)O)C[C@H]2OC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C41H48FNO10/c1-41(2)52-26-33(53-41)25-51-38-22-43(40(44)45)21-37(50-23-27-18-29-8-5-6-9-34(29)36(19-27)47-4)39(38)28-10-13-32(14-11-28)49-17-7-16-48-24-30-20-31(42)12-15-35(30)46-3/h5-6,8-15,18-20,33,37-39H,7,16-17,21-26H2,1-4H3,(H,44,45)/t33-,37-,38+,39+/m0/s1
InChIKeyLYUQGZKKFLSOPF-BNFLQGLKSA-N
MW733.83 g/mol
LogP7.18
Rot. Bonds16

About (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid

(3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (PubChem CID 154451371) has the molecular formula C41H48FNO10 and a molecular weight of 733.83 g/mol. Its IUPAC name is (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
PubChem CID154451371
Molecular FormulaC41H48FNO10
Molecular Weight733.83 g/mol
Exact Mass733.33
IUPAC Name(3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
SMILESCOc1ccc(F)cc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CN(C(=O)O)C[C@H]2OC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C41H48FNO10/c1-41(2)52-26-33(53-41)25-51-38-22-43(40(44)45)21-37(50-23-27-18-29-8-5-6-9-34(29)36(19-27)47-4)39(38)28-10-13-32(14-11-28)49-17-7-16-48-24-30-20-31(42)12-15-35(30)46-3/h5-6,8-15,18-20,33,37-39H,7,16-17,21-26H2,1-4H3,(H,44,45)/t33-,37-,38+,39+/m0/s1
InChIKeyLYUQGZKKFLSOPF-BNFLQGLKSA-N
XLogP7.18
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.83
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
CID 67220305
6-(dihydroxyamino)oxy-1-[3-hydroxy-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]hexan-1-one
CID 70303591
2-[2-(dihydroxyamino)oxyethoxy]ethyl 3-(2-hydroxybutoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 70299982
tert-butyl 2-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(2R)-2-hydroxy-3-methoxypropoxy]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylate
CID 54420221
3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22127074
[4-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-1-yl]-4-oxobutyl] nitrate
CID 25175114
[3-[3-(2-hydroxy-3-methoxypropoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carbonyl]phenyl]methyl nitrate
CID 25175281
(2R)-1-methoxy-3-[(3S,4S,5R)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxypropan-2-ol
CID 143600409
(3S,4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine
CID 134372243
(4R)-3-(methoxymethoxy)-5-[(4-methoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine
CID 121388241
hydroxymethyl 3-(hydroxymethoxycarbonyloxymethyl)-5-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 70302078
1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol
CID 70072171

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid (CID 154451371) is (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is COc1ccc(F)cc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CN(C(=O)O)C[C@H]2OC[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
The InChIKey is LYUQGZKKFLSOPF-BNFLQGLKSA-N. The full InChI is InChI=1S/C41H48FNO10/c1-41(2)52-26-33(53-41)25-51-38-22-43(40(44)45)21-37(50-23-27-18-29-8-5-6-9-34(29)36(19-27)47-4)39(38)28-10-13-32(14-11-28)49-17-7-16-48-24-30-20-31(42)12-15-35(30)46-3/h5-6,8-15,18-20,33,37-39H,7,16-17,21-26H2,1-4H3,(H,44,45)/t33-,37-,38+,39+/m0/s1.
What are the key properties of (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid?
(3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid has a molecular weight of 733.83 g/mol, XLogP of 7.18, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-[4-[3-[(5-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 154451371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).