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

C26H29ClF3N3O4 — CID 86294863

IUPAC4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H29ClF3N3O4/c1-25(2,37-3)13-12-20-21(22(34)31-14-16-4-8-18(9-5-16)23(35)36)33(24(27)32-20)15-17-6-10-19(11-7-17)26(28,29)30/h6-7,10-11,16,18H,4-5,8-9,14-15H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyPJPVMTATYYAHJZ-UHFFFAOYSA-N
MW539.98 g/mol
LogP5.00
Rot. Bonds7

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

4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 86294863) has the molecular formula C26H29ClF3N3O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is 4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID86294863
Molecular FormulaC26H29ClF3N3O4
Molecular Weight539.98 g/mol
Exact Mass539.18
IUPAC Name4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H29ClF3N3O4/c1-25(2,37-3)13-12-20-21(22(34)31-14-16-4-8-18(9-5-16)23(35)36)33(24(27)32-20)15-17-6-10-19(11-7-17)26(28,29)30/h6-7,10-11,16,18H,4-5,8-9,14-15H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyPJPVMTATYYAHJZ-UHFFFAOYSA-N
XLogP5.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 55.00
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-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 86294863) is 4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is COC(C)(C)C#Cc1nc(Cl)n(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PJPVMTATYYAHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O4/c1-25(2,37-3)13-12-20-21(22(34)31-14-16-4-8-18(9-5-16)23(35)36)33(24(27)32-20)15-17-6-10-19(11-7-17)26(28,29)30/h6-7,10-11,16,18H,4-5,8-9,14-15H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of 4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 539.98 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86294863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).