3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid

C26H29F3N4O5 — CID 67482965

IUPAC3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid
SMILESCN1CCC(N2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C26H29F3N4O5/c1-31-14-11-20(12-15-31)33-22(17-2-4-18(5-3-17)24(36)30-13-10-23(34)35)16-32(25(33)37)19-6-8-21(9-7-19)38-26(27,28)29/h2-9,20,22H,10-16H2,1H3,(H,30,36)(H,34,35)
InChIKeyWLUXNJPOTOLFMR-UHFFFAOYSA-N
MW534.54 g/mol
LogP3.87
Rot. Bonds8

About 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid

3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 67482965) has the molecular formula C26H29F3N4O5 and a molecular weight of 534.54 g/mol. Its IUPAC name is 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid
PubChem CID67482965
Molecular FormulaC26H29F3N4O5
Molecular Weight534.54 g/mol
Exact Mass534.21
IUPAC Name3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid
SMILESCN1CCC(N2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C26H29F3N4O5/c1-31-14-11-20(12-15-31)33-22(17-2-4-18(5-3-17)24(36)30-13-10-23(34)35)16-32(25(33)37)19-6-8-21(9-7-19)38-26(27,28)29/h2-9,20,22H,10-16H2,1H3,(H,30,36)(H,34,35)
InChIKeyWLUXNJPOTOLFMR-UHFFFAOYSA-N
XLogP3.87
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid (CID 67482965) is 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid is CN1CCC(N2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is WLUXNJPOTOLFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O5/c1-31-14-11-20(12-15-31)33-22(17-2-4-18(5-3-17)24(36)30-13-10-23(34)35)16-32(25(33)37)19-6-8-21(9-7-19)38-26(27,28)29/h2-9,20,22H,10-16H2,1H3,(H,30,36)(H,34,35).
What are the key properties of 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid?
3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 534.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1-methylpiperidin-4-yl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazolidin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67482965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).