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

C21H24F3N3O2 — CID 67281555

IUPAC[1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate
SMILESNC(=O)OC(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)17-7-4-8-18(15-17)27-13-11-26(12-14-27)10-9-19(29-20(25)28)16-5-2-1-3-6-16/h1-8,15,19H,9-14H2,(H2,25,28)
InChIKeyBPFQZUCWIXKIDR-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.05
Rot. Bonds6

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

[1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate (PubChem CID 67281555) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate.

Molecular Properties

Compound Name[1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate
PubChem CID67281555
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name[1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate
SMILESNC(=O)OC(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C21H24F3N3O2/c22-21(23,24)17-7-4-8-18(15-17)27-13-11-26(12-14-27)10-9-19(29-20(25)28)16-5-2-1-3-6-16/h1-8,15,19H,9-14H2,(H2,25,28)
InChIKeyBPFQZUCWIXKIDR-UHFFFAOYSA-N
XLogP4.05
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate?
The IUPAC name of [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate (CID 67281555) is [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate.
What is the SMILES notation for [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate?
The canonical SMILES for [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate is NC(=O)OC(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1.
What is the InChIKey of [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate?
The InChIKey is BPFQZUCWIXKIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c22-21(23,24)17-7-4-8-18(15-17)27-13-11-26(12-14-27)10-9-19(29-20(25)28)16-5-2-1-3-6-16/h1-8,15,19H,9-14H2,(H2,25,28).
What are the key properties of [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate?
[1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate has a molecular weight of 407.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl] carbamate is sourced from PubChem (CID 67281555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).