1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C17H25F3N4O2 — CID 70829829

IUPAC1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCCCN1CCN(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H25F3N4O2/c1-2-3-4-9-23-10-12-24(13-11-23)22-16(25)21-14-5-7-15(8-6-14)26-17(18,19)20/h5-8H,2-4,9-13H2,1H3,(H2,21,22,25)
InChIKeyJTTNPWNQNPWSIT-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.43
Rot. Bonds7

About 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 70829829) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID70829829
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCCCN1CCN(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H25F3N4O2/c1-2-3-4-9-23-10-12-24(13-11-23)22-16(25)21-14-5-7-15(8-6-14)26-17(18,19)20/h5-8H,2-4,9-13H2,1H3,(H2,21,22,25)
InChIKeyJTTNPWNQNPWSIT-UHFFFAOYSA-N
XLogP3.43
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
N'-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]oxamide
CID 44999026
(2S)-2-(4-propylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9390700
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 25015279
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60567807
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
(2R)-2-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92763017
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
1-butyl-N-ethyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxamide
CID 143112132
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 70829829) is 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CCCCCN1CCN(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is JTTNPWNQNPWSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-2-3-4-9-23-10-12-24(13-11-23)22-16(25)21-14-5-7-15(8-6-14)26-17(18,19)20/h5-8H,2-4,9-13H2,1H3,(H2,21,22,25).
What are the key properties of 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 374.41 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 70829829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).