3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C32H42FN5O5 — CID 123266757

IUPAC3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(C/C=N/c2cccc(OCCF)c2)c1
InChIInChI=1S/C32H42FN5O5/c33-11-16-43-28-5-1-4-27(18-28)36-14-10-24-17-26(21-35-20-24)29(19-31(40)41)37-32(42)25-3-2-15-38(22-25)30(39)7-6-23-8-12-34-13-9-23/h1,4-5,14,17-18,20-21,23,25,29,34H,2-3,6-13,15-16,19,22H2,(H,37,42)(H,40,41)/b36-14+
InChIKeyJTSUMPUWUZEPLS-QQMJPZKZSA-N
MW595.72 g/mol
LogP4.03
Rot. Bonds14

About 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 123266757) has the molecular formula C32H42FN5O5 and a molecular weight of 595.72 g/mol. Its IUPAC name is 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID123266757
Molecular FormulaC32H42FN5O5
Molecular Weight595.72 g/mol
Exact Mass595.32
IUPAC Name3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(C/C=N/c2cccc(OCCF)c2)c1
InChIInChI=1S/C32H42FN5O5/c33-11-16-43-28-5-1-4-27(18-28)36-14-10-24-17-26(21-35-20-24)29(19-31(40)41)37-32(42)25-3-2-15-38(22-25)30(39)7-6-23-8-12-34-13-9-23/h1,4-5,14,17-18,20-21,23,25,29,34H,2-3,6-13,15-16,19,22H2,(H,37,42)(H,40,41)/b36-14+
InChIKeyJTSUMPUWUZEPLS-QQMJPZKZSA-N
XLogP4.03
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

hnpsPLA2-IIa Inhibitor, 2f
CID 57339609
N-[3-[(3-fluorophenyl)methoxy]phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 72712050
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-(6-ethoxy-pyridin-3-yl)-propionic acid
CID 10002632
3-[5-(2-Methoxy-phenyl)-pyridin-3-yl]-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10577940
3-[5-(3-Methoxy-phenyl)-pyridin-3-yl]-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10602103
3-[5-(4-Methoxy-phenyl)-pyridin-3-yl]-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 11800172
N-[3-[(4-fluorophenyl)methoxy]phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 72712049
N-[3-[(2-fluorophenyl)methoxy]phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 72712051
N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 72712053
N-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 72712252
N-[3-[2-(3-fluorophenyl)ethoxy]phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 72712253
6-(4-(3-(cyclopropane-carboxamido)phenoxy) piperidine-1-carbonyl)-N-(1-(4-fluorobenzyl)piperidin-4-yl)nicotinamide
CID 66710656

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 123266757) is 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(C/C=N/c2cccc(OCCF)c2)c1.
What is the InChIKey of 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is JTSUMPUWUZEPLS-QQMJPZKZSA-N. The full InChI is InChI=1S/C32H42FN5O5/c33-11-16-43-28-5-1-4-27(18-28)36-14-10-24-17-26(21-35-20-24)29(19-31(40)41)37-32(42)25-3-2-15-38(22-25)30(39)7-6-23-8-12-34-13-9-23/h1,4-5,14,17-18,20-21,23,25,29,34H,2-3,6-13,15-16,19,22H2,(H,37,42)(H,40,41)/b36-14+.
What are the key properties of 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 595.72 g/mol, XLogP of 4.03, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-(2-fluoroethoxy)phenyl]iminoethyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123266757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).