1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H31F3N4O — CID 3238359

IUPAC1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCN1CCN(C2CCCCC2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H31F3N4O/c22-21(23,24)18-9-4-5-10-19(18)26-20(29)25-11-6-12-27-13-15-28(16-14-27)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2,(H2,25,26,29)
InChIKeyYMRPEOFBUIDGHV-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.17
Rot. Bonds6

About 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3238359) has the molecular formula C21H31F3N4O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3238359
Molecular FormulaC21H31F3N4O
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC Name1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCN1CCN(C2CCCCC2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H31F3N4O/c22-21(23,24)18-9-4-5-10-19(18)26-20(29)25-11-6-12-27-13-15-28(16-14-27)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2,(H2,25,26,29)
InChIKeyYMRPEOFBUIDGHV-UHFFFAOYSA-N
XLogP4.17
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3238359) is 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCCCN1CCN(C2CCCCC2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is YMRPEOFBUIDGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O/c22-21(23,24)18-9-4-5-10-19(18)26-20(29)25-11-6-12-27-13-15-28(16-14-27)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2,(H2,25,26,29).
What are the key properties of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 412.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3238359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).