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

C28H25ClF3N3O4 — CID 86580539

IUPAC4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C28H25ClF3N3O4/c1-26(2,39-3)13-12-21-22(23(36)34-27(14-15-27)19-10-6-18(7-11-19)24(37)38)35(25(29)33-21)16-17-4-8-20(9-5-17)28(30,31)32/h4-11H,14-16H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyAOZYVDXJQMREMA-UHFFFAOYSA-N
MW559.97 g/mol
LogP5.50
Rot. Bonds7

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

4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 86580539) has the molecular formula C28H25ClF3N3O4 and a molecular weight of 559.97 g/mol. Its IUPAC name is 4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID86580539
Molecular FormulaC28H25ClF3N3O4
Molecular Weight559.97 g/mol
Exact Mass559.15
IUPAC Name4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C28H25ClF3N3O4/c1-26(2,39-3)13-12-21-22(23(36)34-27(14-15-27)19-10-6-18(7-11-19)24(37)38)35(25(29)33-21)16-17-4-8-20(9-5-17)28(30,31)32/h4-11H,14-16H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyAOZYVDXJQMREMA-UHFFFAOYSA-N
XLogP5.50
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 55.50
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-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 86580539) is 4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid is COC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NC1(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is AOZYVDXJQMREMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O4/c1-26(2,39-3)13-12-21-22(23(36)34-27(14-15-27)19-10-6-18(7-11-19)24(37)38)35(25(29)33-21)16-17-4-8-20(9-5-17)28(30,31)32/h4-11H,14-16H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 559.97 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 86580539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).