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

C26H23ClF3N3O4 — CID 121286117

IUPAC4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2c(C#CC(C)(C)O)nc(Cl)n2Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C26H23ClF3N3O4/c1-15-12-17(6-9-19(15)23(35)36)13-31-22(34)21-20(10-11-25(2,3)37)32-24(27)33(21)14-16-4-7-18(8-5-16)26(28,29)30/h4-9,12,37H,13-14H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyKLCGSODUWYSGHK-UHFFFAOYSA-N
MW533.93 g/mol
LogP4.66
Rot. Bonds6

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

4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 121286117) has the molecular formula C26H23ClF3N3O4 and a molecular weight of 533.93 g/mol. Its IUPAC name is 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID121286117
Molecular FormulaC26H23ClF3N3O4
Molecular Weight533.93 g/mol
Exact Mass533.13
IUPAC Name4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2c(C#CC(C)(C)O)nc(Cl)n2Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C26H23ClF3N3O4/c1-15-12-17(6-9-19(15)23(35)36)13-31-22(34)21-20(10-11-25(2,3)37)32-24(27)33(21)14-16-4-7-18(8-5-16)26(28,29)30/h4-9,12,37H,13-14H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyKLCGSODUWYSGHK-UHFFFAOYSA-N
XLogP4.66
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.93
LogP ≤ 54.66
H-Bond Donors ≤ 53
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-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 121286117) is 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2c(C#CC(C)(C)O)nc(Cl)n2Cc2ccc(C(F)(F)F)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is KLCGSODUWYSGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O4/c1-15-12-17(6-9-19(15)23(35)36)13-31-22(34)21-20(10-11-25(2,3)37)32-24(27)33(21)14-16-4-7-18(8-5-16)26(28,29)30/h4-9,12,37H,13-14H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 533.93 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 121286117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).