3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C27H23F3N4O5 — CID 23964733

IUPAC3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(F)cc2)CCN1C(=O)c1cccc(F)c1)c1ccc(F)cc1
InChIInChI=1S/C27H23F3N4O5/c28-18-6-4-16(5-7-18)22(15-23(35)36)32-24(37)25-33(26(38)17-2-1-3-20(30)14-17)12-13-34(25)27(39)31-21-10-8-19(29)9-11-21/h1-11,14,22,25H,12-13,15H2,(H,31,39)(H,32,37)(H,35,36)
InChIKeyNNQFUBCFTLORNM-UHFFFAOYSA-N
MW540.50 g/mol
LogP3.75
Rot. Bonds7

About 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23964733) has the molecular formula C27H23F3N4O5 and a molecular weight of 540.50 g/mol. Its IUPAC name is 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23964733
Molecular FormulaC27H23F3N4O5
Molecular Weight540.50 g/mol
Exact Mass540.16
IUPAC Name3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(F)cc2)CCN1C(=O)c1cccc(F)c1)c1ccc(F)cc1
InChIInChI=1S/C27H23F3N4O5/c28-18-6-4-16(5-7-18)22(15-23(35)36)32-24(37)25-33(26(38)17-2-1-3-20(30)14-17)12-13-34(25)27(39)31-21-10-8-19(29)9-11-21/h1-11,14,22,25H,12-13,15H2,(H,31,39)(H,32,37)(H,35,36)
InChIKeyNNQFUBCFTLORNM-UHFFFAOYSA-N
XLogP3.75
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
CID 23851237
3-[[1-(3-methylbenzoyl)-3-[(4-methylphenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23995613
3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23932819
3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23854577
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-methylphenyl)carbamoyl]-3-phenoxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23826161
3-[[1-[(4-chlorophenyl)carbamoyl]-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23912415
3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23820153
3-[[1-[(4-chlorophenyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23904216
3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23905596
3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23884670
3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23933554

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23964733) is 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)Nc2ccc(F)cc2)CCN1C(=O)c1cccc(F)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is NNQFUBCFTLORNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O5/c28-18-6-4-16(5-7-18)22(15-23(35)36)32-24(37)25-33(26(38)17-2-1-3-20(30)14-17)12-13-34(25)27(39)31-21-10-8-19(29)9-11-21/h1-11,14,22,25H,12-13,15H2,(H,31,39)(H,32,37)(H,35,36).
What are the key properties of 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 540.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-fluorobenzoyl)-3-[(4-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23964733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).