1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea

C25H28FN5O2 — CID 42857738

IUPAC1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H28FN5O2/c1-2-33-23-6-4-3-5-22(23)29-25(32)28-21-11-12-24(27-17-21)31-15-13-30(14-16-31)18-19-7-9-20(26)10-8-19/h3-12,17H,2,13-16,18H2,1H3,(H2,28,29,32)
InChIKeyYCNZWXVOOAOMIX-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.59
Rot. Bonds7

About 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea

1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 42857738) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea
PubChem CID42857738
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H28FN5O2/c1-2-33-23-6-4-3-5-22(23)29-25(32)28-21-11-12-24(27-17-21)31-15-13-30(14-16-31)18-19-7-9-20(26)10-8-19/h3-12,17H,2,13-16,18H2,1H3,(H2,28,29,32)
InChIKeyYCNZWXVOOAOMIX-UHFFFAOYSA-N
XLogP4.59
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea with MolForge

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Related Compounds

1-(2-ethoxyphenyl)-3-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 42857743
4-[5-[(2-ethoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 69448676
2-(4-fluorophenyl)-N-[6-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]acetamide
CID 42857339
1-(2,4-difluorophenyl)-3-[6-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857775
N-(2-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154747
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 11530247
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea
CID 46054042
1-(2,4-difluorophenyl)-3-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857771
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-3-methylbutanamide
CID 113013734
4-benzyl-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 6468674
1-(2-ethoxy-4-fluorophenyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55794563

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea (CID 42857738) is 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea is CCOc1ccccc1NC(=O)Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)nc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is YCNZWXVOOAOMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-2-33-23-6-4-3-5-22(23)29-25(32)28-21-11-12-24(27-17-21)31-15-13-30(14-16-31)18-19-7-9-20(26)10-8-19/h3-12,17H,2,13-16,18H2,1H3,(H2,28,29,32).
What are the key properties of 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea?
1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 449.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 42857738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).