3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C28H24F3N3O6 — CID 23932819

IUPAC3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H24F3N3O6/c1-40-20-4-2-3-17(13-20)27(38)33-11-12-34(28(39)18-7-10-21(30)22(31)14-18)26(33)25(37)32-23(15-24(35)36)16-5-8-19(29)9-6-16/h2-10,13-14,23,26H,11-12,15H2,1H3,(H,32,37)(H,35,36)
InChIKeyDMKQYJMSXLXWOM-UHFFFAOYSA-N
MW555.51 g/mol
LogP3.37
Rot. Bonds8

About 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23932819) has the molecular formula C28H24F3N3O6 and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23932819
Molecular FormulaC28H24F3N3O6
Molecular Weight555.51 g/mol
Exact Mass555.16
IUPAC Name3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H24F3N3O6/c1-40-20-4-2-3-17(13-20)27(38)33-11-12-34(28(39)18-7-10-21(30)22(31)14-18)26(33)25(37)32-23(15-24(35)36)16-5-8-19(29)9-6-16/h2-10,13-14,23,26H,11-12,15H2,1H3,(H,32,37)(H,35,36)
InChIKeyDMKQYJMSXLXWOM-UHFFFAOYSA-N
XLogP3.37
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23854577
3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23820153
3-[[1-(3,4-dimethoxybenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23931507
3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23851237
3-[[1-(5-bromothiophen-2-yl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23996956
3-[[1-(4-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23963753
3-(4-fluorophenyl)-3-[[1-[(3-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23826161
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
CID 58143451
3-[[1-(3-cyclopentylpropanoyl)-3-(3-fluorobenzoyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23789961
3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23905596
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-(oxolane-2-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23733779
3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23791708

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23932819) is 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is COc1cccc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is DMKQYJMSXLXWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O6/c1-40-20-4-2-3-17(13-20)27(38)33-11-12-34(28(39)18-7-10-21(30)22(31)14-18)26(33)25(37)32-23(15-24(35)36)16-5-8-19(29)9-6-16/h2-10,13-14,23,26H,11-12,15H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 555.51 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23932819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).