1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea

C27H30F3N5O — CID 44610625

IUPAC1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)NCc3ccccc3)(CC1)CC2
InChIInChI=1S/C27H30F3N5O/c1-35-22(20-9-5-6-10-21(20)27(28,29)30)33-34-23(35)26-14-11-25(12-15-26,13-16-26)18-32-24(36)31-17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H2,31,32,36)
InChIKeyFLYJLHCLTIJNEY-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.59
Rot. Bonds6

About 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea

1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea (PubChem CID 44610625) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
PubChem CID44610625
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)NCc3ccccc3)(CC1)CC2
InChIInChI=1S/C27H30F3N5O/c1-35-22(20-9-5-6-10-21(20)27(28,29)30)33-34-23(35)26-14-11-25(12-15-26,13-16-26)18-32-24(36)31-17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H2,31,32,36)
InChIKeyFLYJLHCLTIJNEY-UHFFFAOYSA-N
XLogP5.59
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea (CID 44610625) is 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNC(=O)NCc3ccccc3)(CC1)CC2.
What is the InChIKey of 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea?
The InChIKey is FLYJLHCLTIJNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-35-22(20-9-5-6-10-21(20)27(28,29)30)33-34-23(35)26-14-11-25(12-15-26,13-16-26)18-32-24(36)31-17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H2,31,32,36).
What are the key properties of 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea?
1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea has a molecular weight of 497.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea is sourced from PubChem (CID 44610625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).