1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea

C23H27F3N2O4 — CID 77410935

IUPAC1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea
SMILESCOc1c(NC(=O)NC2Cc3ccccc3C2O)cc(C(C)(C)C)cc1C(O)C(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-22(2,3)13-10-15(20(30)23(24,25)26)19(32-4)17(11-13)28-21(31)27-16-9-12-7-5-6-8-14(12)18(16)29/h5-8,10-11,16,18,20,29-30H,9H2,1-4H3,(H2,27,28,31)
InChIKeyWXEFOAJGNDYKQT-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.37
Rot. Bonds4

About 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea

1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea (PubChem CID 77410935) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea
PubChem CID77410935
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea
SMILESCOc1c(NC(=O)NC2Cc3ccccc3C2O)cc(C(C)(C)C)cc1C(O)C(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-22(2,3)13-10-15(20(30)23(24,25)26)19(32-4)17(11-13)28-21(31)27-16-9-12-7-5-6-8-14(12)18(16)29/h5-8,10-11,16,18,20,29-30H,9H2,1-4H3,(H2,27,28,31)
InChIKeyWXEFOAJGNDYKQT-UHFFFAOYSA-N
XLogP4.37
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea?
The IUPAC name of 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea (CID 77410935) is 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea.
What is the SMILES notation for 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea?
The canonical SMILES for 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea is COc1c(NC(=O)NC2Cc3ccccc3C2O)cc(C(C)(C)C)cc1C(O)C(F)(F)F.
What is the InChIKey of 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea?
The InChIKey is WXEFOAJGNDYKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-22(2,3)13-10-15(20(30)23(24,25)26)19(32-4)17(11-13)28-21(31)27-16-9-12-7-5-6-8-14(12)18(16)29/h5-8,10-11,16,18,20,29-30H,9H2,1-4H3,(H2,27,28,31).
What are the key properties of 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea?
1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea has a molecular weight of 452.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-methoxy-3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-3-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)urea is sourced from PubChem (CID 77410935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).