[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea

C21H28F3N5O — CID 118714496

IUPAC[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea
SMILESN#Cc1cc(N2CCN(CCC3CCC(NC(N)=O)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N5O/c22-21(23,24)17-11-16(14-25)12-19(13-17)29-9-7-28(8-10-29)6-5-15-1-3-18(4-2-15)27-20(26)30/h11-13,15,18H,1-10H2,(H3,26,27,30)
InChIKeyQWPNEQOAVUPQBX-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.32
Rot. Bonds5

About [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea

[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea (PubChem CID 118714496) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea
PubChem CID118714496
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Name[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea
SMILESN#Cc1cc(N2CCN(CCC3CCC(NC(N)=O)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H28F3N5O/c22-21(23,24)17-11-16(14-25)12-19(13-17)29-9-7-28(8-10-29)6-5-15-1-3-18(4-2-15)27-20(26)30/h11-13,15,18H,1-10H2,(H3,26,27,30)
InChIKeyQWPNEQOAVUPQBX-UHFFFAOYSA-N
XLogP3.32
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea?
The IUPAC name of [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea (CID 118714496) is [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea.
What is the SMILES notation for [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea?
The canonical SMILES for [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea is N#Cc1cc(N2CCN(CCC3CCC(NC(N)=O)CC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea?
The InChIKey is QWPNEQOAVUPQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c22-21(23,24)17-11-16(14-25)12-19(13-17)29-9-7-28(8-10-29)6-5-15-1-3-18(4-2-15)27-20(26)30/h11-13,15,18H,1-10H2,(H3,26,27,30).
What are the key properties of [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea?
[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea has a molecular weight of 423.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea is sourced from PubChem (CID 118714496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).