3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid

C26H28F2N4O5 — CID 23761178

IUPAC3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccncc2)CCN1C(=O)c1cc(F)cc(F)c1)C1CCCCC1
InChIInChI=1S/C26H28F2N4O5/c27-19-12-18(13-20(28)14-19)26(37)32-11-10-31(25(36)17-6-8-29-9-7-17)24(32)23(35)30-21(15-22(33)34)16-4-2-1-3-5-16/h6-9,12-14,16,21,24H,1-5,10-11,15H2,(H,30,35)(H,33,34)
InChIKeyNBJNJSPJJMNDIG-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.82
Rot. Bonds7

About 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid

3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23761178) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23761178
Molecular FormulaC26H28F2N4O5
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Name3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccncc2)CCN1C(=O)c1cc(F)cc(F)c1)C1CCCCC1
InChIInChI=1S/C26H28F2N4O5/c27-19-12-18(13-20(28)14-19)26(37)32-11-10-31(25(36)17-6-8-29-9-7-17)24(32)23(35)30-21(15-22(33)34)16-4-2-1-3-5-16/h6-9,12-14,16,21,24H,1-5,10-11,15H2,(H,30,35)(H,33,34)
InChIKeyNBJNJSPJJMNDIG-UHFFFAOYSA-N
XLogP2.82
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid (CID 23761178) is 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2ccncc2)CCN1C(=O)c1cc(F)cc(F)c1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is NBJNJSPJJMNDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c27-19-12-18(13-20(28)14-19)26(37)32-11-10-31(25(36)17-6-8-29-9-7-17)24(32)23(35)30-21(15-22(33)34)16-4-2-1-3-5-16/h6-9,12-14,16,21,24H,1-5,10-11,15H2,(H,30,35)(H,33,34).
What are the key properties of 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid?
3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 514.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23761178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).