1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea

C26H32F4N4O2 — CID 154877925

IUPAC1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2CNC(=O)N(Cc2ccc(F)cc2)C2CCOCC2)CC1
InChIInChI=1S/C26H32F4N4O2/c1-32-10-12-33(13-11-32)24-7-4-21(26(28,29)30)16-20(24)17-31-25(35)34(23-8-14-36-15-9-23)18-19-2-5-22(27)6-3-19/h2-7,16,23H,8-15,17-18H2,1H3,(H,31,35)
InChIKeyFPUHRMNSMLMQDK-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.49
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea

1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea (PubChem CID 154877925) has the molecular formula C26H32F4N4O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea
PubChem CID154877925
Molecular FormulaC26H32F4N4O2
Molecular Weight508.56 g/mol
Exact Mass508.25
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2CNC(=O)N(Cc2ccc(F)cc2)C2CCOCC2)CC1
InChIInChI=1S/C26H32F4N4O2/c1-32-10-12-33(13-11-32)24-7-4-21(26(28,29)30)16-20(24)17-31-25(35)34(23-8-14-36-15-9-23)18-19-2-5-22(27)6-3-19/h2-7,16,23H,8-15,17-18H2,1H3,(H,31,35)
InChIKeyFPUHRMNSMLMQDK-UHFFFAOYSA-N
XLogP4.49
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385187
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86914093
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111772210
3-[(4-fluorophenyl)methyl]-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 73167821
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
1-ethyl-N-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxamide
CID 167974059
1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 46935341
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111773649
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111772301
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-cyclopropyl-3-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 154806791

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea (CID 154877925) is 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea is CN1CCN(c2ccc(C(F)(F)F)cc2CNC(=O)N(Cc2ccc(F)cc2)C2CCOCC2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea?
The InChIKey is FPUHRMNSMLMQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O2/c1-32-10-12-33(13-11-32)24-7-4-21(26(28,29)30)16-20(24)17-31-25(35)34(23-8-14-36-15-9-23)18-19-2-5-22(27)6-3-19/h2-7,16,23H,8-15,17-18H2,1H3,(H,31,35).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea?
1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea has a molecular weight of 508.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxan-4-yl)urea is sourced from PubChem (CID 154877925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).