3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid

C37H48F2N2O7 — CID 160675164

IUPAC3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC[C@@H](C(=O)CC(CC(=O)O)c3cc(F)cc(-c4ccc(OCCF)cc4)c3)C2)CC1
InChIInChI=1S/C37H48F2N2O7/c1-37(2,3)48-36(46)40-16-12-25(13-17-40)6-11-34(43)41-15-4-5-27(24-41)33(42)22-30(23-35(44)45)29-19-28(20-31(39)21-29)26-7-9-32(10-8-26)47-18-14-38/h7-10,19-21,25,27,30H,4-6,11-18,22-24H2,1-3H3,(H,44,45)/t27-,30?/m1/s1
InChIKeyRNKZRDNTYLEBOZ-NHQUYOMTSA-N
MW670.79 g/mol
LogP7.02
Rot. Bonds13

About 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid

3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid (PubChem CID 160675164) has the molecular formula C37H48F2N2O7 and a molecular weight of 670.79 g/mol. Its IUPAC name is 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid
PubChem CID160675164
Molecular FormulaC37H48F2N2O7
Molecular Weight670.79 g/mol
Exact Mass670.34
IUPAC Name3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC[C@@H](C(=O)CC(CC(=O)O)c3cc(F)cc(-c4ccc(OCCF)cc4)c3)C2)CC1
InChIInChI=1S/C37H48F2N2O7/c1-37(2,3)48-36(46)40-16-12-25(13-17-40)6-11-34(43)41-15-4-5-27(24-41)33(42)22-30(23-35(44)45)29-19-28(20-31(39)21-29)26-7-9-32(10-8-26)47-18-14-38/h7-10,19-21,25,27,30H,4-6,11-18,22-24H2,1-3H3,(H,44,45)/t27-,30?/m1/s1
InChIKeyRNKZRDNTYLEBOZ-NHQUYOMTSA-N
XLogP7.02
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

(3S)-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxo-3-(5-propoxy-3-pyridinyl)pentanoic acid
CID 148629932
tert-butyl 4-[3-[(3R)-3-[3-(3-bromo-5-fluorophenyl)-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 157153322
(3S)-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]-3-[5-(4-propoxyphenyl)-3-pyridinyl]pentanoic acid
CID 148728264
tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 71609471
(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-5-oxo-5-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]pentanoic acid
CID 147682484
tert-butyl 4-[3-[(3R)-3-[(3S)-3-[5-(2-hydroxyphenyl)-3-pyridinyl]-5-methoxy-5-oxopentanoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 159834249
3-[5-[4-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78132033
tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 89407756
tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 78132100
tert-butyl 4-[3-[3-[[1-[5-[2-[3-(2-fluoroethoxy)phenyl]ethynyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 78132028
tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 144529385
1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carboxylate
CID 22611912

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid?
The IUPAC name of 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid (CID 160675164) is 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid?
The canonical SMILES for 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid is CC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC[C@@H](C(=O)CC(CC(=O)O)c3cc(F)cc(-c4ccc(OCCF)cc4)c3)C2)CC1.
What is the InChIKey of 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid?
The InChIKey is RNKZRDNTYLEBOZ-NHQUYOMTSA-N. The full InChI is InChI=1S/C37H48F2N2O7/c1-37(2,3)48-36(46)40-16-12-25(13-17-40)6-11-34(43)41-15-4-5-27(24-41)33(42)22-30(23-35(44)45)29-19-28(20-31(39)21-29)26-7-9-32(10-8-26)47-18-14-38/h7-10,19-21,25,27,30H,4-6,11-18,22-24H2,1-3H3,(H,44,45)/t27-,30?/m1/s1.
What are the key properties of 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid?
3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid has a molecular weight of 670.79 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[4-(2-fluoroethoxy)phenyl]phenyl]-5-[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 160675164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).