1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea

C28H35FN4O4S — CID 83279471

IUPAC1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
SMILESCC(C)(C)NC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C28H35FN4O4S/c1-28(2,3)31-26(34)32(19-25-10-7-15-37-25)18-24-16-30-27(33(24)17-21-8-5-4-6-9-21)38(35,36)20-22-11-13-23(29)14-12-22/h4-6,8-9,11-14,16,25H,7,10,15,17-20H2,1-3H3,(H,31,34)
InChIKeyHRIBBNBAQNKCJA-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.53
Rot. Bonds9

About 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea

1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea (PubChem CID 83279471) has the molecular formula C28H35FN4O4S and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
PubChem CID83279471
Molecular FormulaC28H35FN4O4S
Molecular Weight542.68 g/mol
Exact Mass542.24
IUPAC Name1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea
SMILESCC(C)(C)NC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C28H35FN4O4S/c1-28(2,3)31-26(34)32(19-25-10-7-15-37-25)18-24-16-30-27(33(24)17-21-8-5-4-6-9-21)38(35,36)20-22-11-13-23(29)14-12-22/h4-6,8-9,11-14,16,25H,7,10,15,17-20H2,1-3H3,(H,31,34)
InChIKeyHRIBBNBAQNKCJA-UHFFFAOYSA-N
XLogP4.53
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea (CID 83279471) is 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea is CC(C)(C)NC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)CC1CCCO1.
What is the InChIKey of 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea?
The InChIKey is HRIBBNBAQNKCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4S/c1-28(2,3)31-26(34)32(19-25-10-7-15-37-25)18-24-16-30-27(33(24)17-21-8-5-4-6-9-21)38(35,36)20-22-11-13-23(29)14-12-22/h4-6,8-9,11-14,16,25H,7,10,15,17-20H2,1-3H3,(H,31,34).
What are the key properties of 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea?
1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 542.68 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-benzyl-2-[(4-fluorophenyl)methylsulfonyl]imidazol-4-yl]methyl]-3-tert-butyl-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 83279471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).