2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide

C25H25ClFN5O2 — CID 154685954

IUPAC2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCO)cc2Cl)[nH]1
InChIInChI=1S/C25H25ClFN5O2/c1-25(2,3)32-14-29-21(16-5-7-17(27)8-6-16)22(32)23-28-13-20(30-23)24(34)31-19-9-4-15(10-11-33)12-18(19)26/h4-9,12-14,33H,10-11H2,1-3H3,(H,28,30)(H,31,34)
InChIKeyXNTGFAQZOFGOFR-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.27
Rot. Bonds6

About 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide

2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 154685954) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide
PubChem CID154685954
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCO)cc2Cl)[nH]1
InChIInChI=1S/C25H25ClFN5O2/c1-25(2,3)32-14-29-21(16-5-7-17(27)8-6-16)22(32)23-28-13-20(30-23)24(34)31-19-9-4-15(10-11-33)12-18(19)26/h4-9,12-14,33H,10-11H2,1-3H3,(H,28,30)(H,31,34)
InChIKeyXNTGFAQZOFGOFR-UHFFFAOYSA-N
XLogP5.27
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide (CID 154685954) is 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide is CC(C)(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCO)cc2Cl)[nH]1.
What is the InChIKey of 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is XNTGFAQZOFGOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-25(2,3)32-14-29-21(16-5-7-17(27)8-6-16)22(32)23-28-13-20(30-23)24(34)31-19-9-4-15(10-11-33)12-18(19)26/h4-9,12-14,33H,10-11H2,1-3H3,(H,28,30)(H,31,34).
What are the key properties of 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide?
2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 481.96 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-chloro-4-(2-hydroxyethyl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 154685954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).