1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea

C24H25F3N4O — CID 11797457

IUPAC1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1cccc(-c2ccn[nH]2)c1)C1CCCCCC1
InChIInChI=1S/C24H25F3N4O/c25-18-13-20(26)23(21(27)14-18)29-24(32)31(19-8-3-1-2-4-9-19)15-16-6-5-7-17(12-16)22-10-11-28-30-22/h5-7,10-14,19H,1-4,8-9,15H2,(H,28,30)(H,29,32)
InChIKeyZGHNLFPJMWGJCL-UHFFFAOYSA-N
MW442.49 g/mol
LogP6.25
Rot. Bonds5

About 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea

1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 11797457) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID11797457
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1cccc(-c2ccn[nH]2)c1)C1CCCCCC1
InChIInChI=1S/C24H25F3N4O/c25-18-13-20(26)23(21(27)14-18)29-24(32)31(19-8-3-1-2-4-9-19)15-16-6-5-7-17(12-16)22-10-11-28-30-22/h5-7,10-14,19H,1-4,8-9,15H2,(H,28,30)(H,29,32)
InChIKeyZGHNLFPJMWGJCL-UHFFFAOYSA-N
XLogP6.25
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea (CID 11797457) is 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea is O=C(Nc1c(F)cc(F)cc1F)N(Cc1cccc(-c2ccn[nH]2)c1)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is ZGHNLFPJMWGJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c25-18-13-20(26)23(21(27)14-18)29-24(32)31(19-8-3-1-2-4-9-19)15-16-6-5-7-17(12-16)22-10-11-28-30-22/h5-7,10-14,19H,1-4,8-9,15H2,(H,28,30)(H,29,32).
What are the key properties of 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 442.49 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 11797457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).