1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid

C25H27F3N4O4 — CID 68594242

IUPAC1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)NCC2CCc3ccccc3C2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O2.C2HF3O2/c1-16-14-27(15-25-16)21-10-9-20(12-22(21)29-2)26-23(28)24-13-17-7-8-18-5-3-4-6-19(18)11-17;3-2(4,5)1(6)7/h3-6,9-10,12,14-15,17H,7-8,11,13H2,1-2H3,(H2,24,26,28);(H,6,7)
InChIKeyJXCUYBQILFIWNN-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.75
Rot. Bonds5

About 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid

1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 68594242) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
PubChem CID68594242
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)NCC2CCc3ccccc3C2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O2.C2HF3O2/c1-16-14-27(15-25-16)21-10-9-20(12-22(21)29-2)26-23(28)24-13-17-7-8-18-5-3-4-6-19(18)11-17;3-2(4,5)1(6)7/h3-6,9-10,12,14-15,17H,7-8,11,13H2,1-2H3,(H2,24,26,28);(H,6,7)
InChIKeyJXCUYBQILFIWNN-UHFFFAOYSA-N
XLogP4.75
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid (CID 68594242) is 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)NCC2CCc3ccccc3C2)ccc1-n1cnc(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is JXCUYBQILFIWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.C2HF3O2/c1-16-14-27(15-25-16)21-10-9-20(12-22(21)29-2)26-23(28)24-13-17-7-8-18-5-3-4-6-19(18)11-17;3-2(4,5)1(6)7/h3-6,9-10,12,14-15,17H,7-8,11,13H2,1-2H3,(H2,24,26,28);(H,6,7).
What are the key properties of 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 504.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68594242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).