[4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea

C22H25F3N4O2 — CID 90408631

IUPAC[4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea
SMILESNC(=O)Nc1ccc(CCC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)17-4-8-19(9-5-17)29-13-11-28(12-14-29)15-20(30)10-3-16-1-6-18(7-2-16)27-21(26)31/h1-2,4-9H,3,10-15H2,(H3,26,27,31)
InChIKeyDGZRCHNMEALXTH-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.52
Rot. Bonds7

About [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea

[4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea (PubChem CID 90408631) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea.

Molecular Properties

Compound Name[4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea
PubChem CID90408631
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name[4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea
SMILESNC(=O)Nc1ccc(CCC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)17-4-8-19(9-5-17)29-13-11-28(12-14-29)15-20(30)10-3-16-1-6-18(7-2-16)27-21(26)31/h1-2,4-9H,3,10-15H2,(H3,26,27,31)
InChIKeyDGZRCHNMEALXTH-UHFFFAOYSA-N
XLogP3.52
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea?
The IUPAC name of [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea (CID 90408631) is [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea.
What is the SMILES notation for [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea?
The canonical SMILES for [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea is NC(=O)Nc1ccc(CCC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea?
The InChIKey is DGZRCHNMEALXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c23-22(24,25)17-4-8-19(9-5-17)29-13-11-28(12-14-29)15-20(30)10-3-16-1-6-18(7-2-16)27-21(26)31/h1-2,4-9H,3,10-15H2,(H3,26,27,31).
What are the key properties of [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea?
[4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea has a molecular weight of 434.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenyl]urea is sourced from PubChem (CID 90408631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).