tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate

C27H29ClFN3O4 — CID 25054923

IUPACtert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
SMILESCOc1nc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C27H29ClFN3O4/c1-26(2,3)36-23(33)21-22(31-25(35-4)32(21)20-13-11-19(29)12-14-20)30-24(34)27(15-5-6-16-27)17-7-9-18(28)10-8-17/h7-14H,5-6,15-16H2,1-4H3,(H,30,34)
InChIKeyOKZUKDYOMCNXEO-UHFFFAOYSA-N
MW514.00 g/mol
LogP6.08
Rot. Bonds6

About tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate

tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (PubChem CID 25054923) has the molecular formula C27H29ClFN3O4 and a molecular weight of 514.00 g/mol. Its IUPAC name is tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
PubChem CID25054923
Molecular FormulaC27H29ClFN3O4
Molecular Weight514.00 g/mol
Exact Mass513.18
IUPAC Nametert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
SMILESCOc1nc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C27H29ClFN3O4/c1-26(2,3)36-23(33)21-22(31-25(35-4)32(21)20-13-11-19(29)12-14-20)30-24(34)27(15-5-6-16-27)17-7-9-18(28)10-8-17/h7-14H,5-6,15-16H2,1-4H3,(H,30,34)
InChIKeyOKZUKDYOMCNXEO-UHFFFAOYSA-N
XLogP6.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (CID 25054923) is tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is COc1nc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The InChIKey is OKZUKDYOMCNXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4/c1-26(2,3)36-23(33)21-22(31-25(35-4)32(21)20-13-11-19(29)12-14-20)30-24(34)27(15-5-6-16-27)17-7-9-18(28)10-8-17/h7-14H,5-6,15-16H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate has a molecular weight of 514.00 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is sourced from PubChem (CID 25054923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).