4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid

C25H23ClFN3O4 — CID 86580699

IUPAC4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(F)cc2)c1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23ClFN3O4/c1-25(2,34-3)13-12-20-21(22(31)28-14-16-4-8-18(9-5-16)23(32)33)30(24(26)29-20)15-17-6-10-19(27)11-7-17/h4-11H,14-15H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyBFHPKBRYLSWNAJ-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.13
Rot. Bonds7

About 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 86580699) has the molecular formula C25H23ClFN3O4 and a molecular weight of 483.93 g/mol. Its IUPAC name is 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID86580699
Molecular FormulaC25H23ClFN3O4
Molecular Weight483.93 g/mol
Exact Mass483.14
IUPAC Name4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(F)cc2)c1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23ClFN3O4/c1-25(2,34-3)13-12-20-21(22(31)28-14-16-4-8-18(9-5-16)23(32)33)30(24(26)29-20)15-17-6-10-19(27)11-7-17/h4-11H,14-15H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyBFHPKBRYLSWNAJ-UHFFFAOYSA-N
XLogP4.13
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid (CID 86580699) is 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid is COC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(F)cc2)c1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BFHPKBRYLSWNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O4/c1-25(2,34-3)13-12-20-21(22(31)28-14-16-4-8-18(9-5-16)23(32)33)30(24(26)29-20)15-17-6-10-19(27)11-7-17/h4-11H,14-15H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 483.93 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)imidazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 86580699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).