[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate

C22H26F3N3O3 — CID 68660079

IUPAC[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate
SMILESCOc1ccc(N2CCN(C(CCOC(N)=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H26F3N3O3/c1-30-19-8-6-18(7-9-19)27-11-13-28(14-12-27)20(10-15-31-21(26)29)16-2-4-17(5-3-16)22(23,24)25/h2-9,20H,10-15H2,1H3,(H2,26,29)
InChIKeyHMGYZRXITGDJAG-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.06
Rot. Bonds7

About [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate

[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate (PubChem CID 68660079) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate.

Molecular Properties

Compound Name[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate
PubChem CID68660079
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate
SMILESCOc1ccc(N2CCN(C(CCOC(N)=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H26F3N3O3/c1-30-19-8-6-18(7-9-19)27-11-13-28(14-12-27)20(10-15-31-21(26)29)16-2-4-17(5-3-16)22(23,24)25/h2-9,20H,10-15H2,1H3,(H2,26,29)
InChIKeyHMGYZRXITGDJAG-UHFFFAOYSA-N
XLogP4.06
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
CID 16642461
[1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281866
[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281832
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
(2S)-2-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)ethanamine
CID 9161175
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10411191
1-[(1R)-4,4,4-trifluoro-1-(4-methoxyphenyl)butyl]piperazine
CID 171168617
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110640583
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4841220
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate?
The IUPAC name of [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate (CID 68660079) is [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate.
What is the SMILES notation for [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate?
The canonical SMILES for [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate is COc1ccc(N2CCN(C(CCOC(N)=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate?
The InChIKey is HMGYZRXITGDJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-30-19-8-6-18(7-9-19)27-11-13-28(14-12-27)20(10-15-31-21(26)29)16-2-4-17(5-3-16)22(23,24)25/h2-9,20H,10-15H2,1H3,(H2,26,29).
What are the key properties of [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate?
[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate has a molecular weight of 437.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propyl] carbamate is sourced from PubChem (CID 68660079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).