[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate

C18H25F3N2O3 — CID 90968325

IUPAC[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
SMILESCCCCCN1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N2O3/c1-2-3-4-9-22-10-12-23(13-11-22)17(24)25-14-15-5-7-16(8-6-15)26-18(19,20)21/h5-8H,2-4,9-14H2,1H3
InChIKeyJYBJHYUGZNYJTC-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.03
Rot. Bonds7

About [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate (PubChem CID 90968325) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
PubChem CID90968325
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
SMILESCCCCCN1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N2O3/c1-2-3-4-9-22-10-12-23(13-11-22)17(24)25-14-15-5-7-16(8-6-15)26-18(19,20)21/h5-8H,2-4,9-14H2,1H3
InChIKeyJYBJHYUGZNYJTC-UHFFFAOYSA-N
XLogP4.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
[2-(trifluoromethyl)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 91201426
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720587
1-(4-pentylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 70829829
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
CID 91708662
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate (CID 90968325) is [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate is CCCCCN1CCN(C(=O)OCc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate?
The InChIKey is JYBJHYUGZNYJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-2-3-4-9-22-10-12-23(13-11-22)17(24)25-14-15-5-7-16(8-6-15)26-18(19,20)21/h5-8H,2-4,9-14H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate is sourced from PubChem (CID 90968325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).