3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

C27H28BrF2N3O5 — CID 23855409

IUPAC3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccc(Br)cc2)CCN1C(=O)c1cc(F)cc(F)c1)C1CCCCC1
InChIInChI=1S/C27H28BrF2N3O5/c28-19-8-6-17(7-9-19)26(37)32-10-11-33(27(38)18-12-20(29)14-21(30)13-18)25(32)24(36)31-22(15-23(34)35)16-4-2-1-3-5-16/h6-9,12-14,16,22,25H,1-5,10-11,15H2,(H,31,36)(H,34,35)
InChIKeyPXGUBHPPOXHTGP-UHFFFAOYSA-N
MW592.44 g/mol
LogP4.19
Rot. Bonds7

About 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23855409) has the molecular formula C27H28BrF2N3O5 and a molecular weight of 592.44 g/mol. Its IUPAC name is 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23855409
Molecular FormulaC27H28BrF2N3O5
Molecular Weight592.44 g/mol
Exact Mass591.12
IUPAC Name3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccc(Br)cc2)CCN1C(=O)c1cc(F)cc(F)c1)C1CCCCC1
InChIInChI=1S/C27H28BrF2N3O5/c28-19-8-6-17(7-9-19)26(37)32-10-11-33(27(38)18-12-20(29)14-21(30)13-18)25(32)24(36)31-22(15-23(34)35)16-4-2-1-3-5-16/h6-9,12-14,16,22,25H,1-5,10-11,15H2,(H,31,36)(H,34,35)
InChIKeyPXGUBHPPOXHTGP-UHFFFAOYSA-N
XLogP4.19
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid with MolForge

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Related Compounds

3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23761178
3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23993676
3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23938019
3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23934130
3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23791708
3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23940483
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-(oxolane-2-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23733779
3-cyclohexyl-3-[[1-(3,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23792699
N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
CID 23934588
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23879126
(3-bromo-5-fluorophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636147

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23855409) is 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2ccc(Br)cc2)CCN1C(=O)c1cc(F)cc(F)c1)C1CCCCC1.
What is the InChIKey of 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is PXGUBHPPOXHTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrF2N3O5/c28-19-8-6-17(7-9-19)26(37)32-10-11-33(27(38)18-12-20(29)14-21(30)13-18)25(32)24(36)31-22(15-23(34)35)16-4-2-1-3-5-16/h6-9,12-14,16,22,25H,1-5,10-11,15H2,(H,31,36)(H,34,35).
What are the key properties of 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 592.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23855409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).