1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea

C25H32F2N4O2 — CID 143389111

IUPAC1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCCOc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C25H32F2N4O2/c1-2-33-24-6-4-3-5-23(24)31-15-13-30(14-16-31)20-10-8-19(9-11-20)28-25(32)29-22-12-7-18(26)17-21(22)27/h3-7,12,17,19-20H,2,8-11,13-16H2,1H3,(H2,28,29,32)
InChIKeyLUFXIUNWKSSMOL-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.62
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea

1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea (PubChem CID 143389111) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea
PubChem CID143389111
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCCOc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C25H32F2N4O2/c1-2-33-24-6-4-3-5-23(24)31-15-13-30(14-16-31)20-10-8-19(9-11-20)28-25(32)29-22-12-7-18(26)17-21(22)27/h3-7,12,17,19-20H,2,8-11,13-16H2,1H3,(H2,28,29,32)
InChIKeyLUFXIUNWKSSMOL-UHFFFAOYSA-N
XLogP4.62
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea (CID 143389111) is 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea is CCOc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The InChIKey is LUFXIUNWKSSMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-2-33-24-6-4-3-5-23(24)31-15-13-30(14-16-31)20-10-8-19(9-11-20)28-25(32)29-22-12-7-18(26)17-21(22)27/h3-7,12,17,19-20H,2,8-11,13-16H2,1H3,(H2,28,29,32).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea?
1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea has a molecular weight of 458.55 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea is sourced from PubChem (CID 143389111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).