3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C25H36FN3O5 — CID 78132070

IUPAC3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cccc(OCCF)c1
InChIInChI=1S/C25H36FN3O5/c26-10-14-34-21-5-1-3-19(15-21)22(16-24(31)32)28-25(33)20-4-2-13-29(17-20)23(30)7-6-18-8-11-27-12-9-18/h1,3,5,15,18,20,22,27H,2,4,6-14,16-17H2,(H,28,33)(H,31,32)
InChIKeyOASOOSFMOMJDDX-UHFFFAOYSA-N
MW477.58 g/mol
LogP2.69
Rot. Bonds11

About 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 78132070) has the molecular formula C25H36FN3O5 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID78132070
Molecular FormulaC25H36FN3O5
Molecular Weight477.58 g/mol
Exact Mass477.26
IUPAC Name3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cccc(OCCF)c1
InChIInChI=1S/C25H36FN3O5/c26-10-14-34-21-5-1-3-19(15-21)22(16-24(31)32)28-25(33)20-4-2-13-29(17-20)23(30)7-6-18-8-11-27-12-9-18/h1,3,5,15,18,20,22,27H,2,4,6-14,16-17H2,(H,28,33)(H,31,32)
InChIKeyOASOOSFMOMJDDX-UHFFFAOYSA-N
XLogP2.69
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529389
3-[5-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529366
3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529363
3-[5-[4-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78132033
(3S)-3-[4-(2-iodoethoxy)phenyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 130369400
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
3-[5-[2-(3-ethoxyphenyl)ethynyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529372
(3R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 10719036
(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
(3S)-3-[5-(2-phenylethynyl)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 10601955
3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-(5-thiophen-2-yl-3-pyridinyl)propanoic acid
CID 10577279
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 78132070) is 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cccc(OCCF)c1.
What is the InChIKey of 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is OASOOSFMOMJDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O5/c26-10-14-34-21-5-1-3-19(15-21)22(16-24(31)32)28-25(33)20-4-2-13-29(17-20)23(30)7-6-18-8-11-27-12-9-18/h1,3,5,15,18,20,22,27H,2,4,6-14,16-17H2,(H,28,33)(H,31,32).
What are the key properties of 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 477.58 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 78132070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).