tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate

C24H36F3N5O2 — CID 70060310

IUPACtert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(N2CCN(c3ccc(/C(N)=N/CC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H36F3N5O2/c1-23(2,3)34-21(33)16-30-10-8-20(9-11-30)32-14-12-31(13-15-32)19-6-4-18(5-7-19)22(28)29-17-24(25,26)27/h4-7,20H,8-17H2,1-3H3,(H2,28,29)
InChIKeyWPBBZBFRJIDDEE-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate

tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 70060310) has the molecular formula C24H36F3N5O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
PubChem CID70060310
Molecular FormulaC24H36F3N5O2
Molecular Weight483.58 g/mol
Exact Mass483.28
IUPAC Nametert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(N2CCN(c3ccc(/C(N)=N/CC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H36F3N5O2/c1-23(2,3)34-21(33)16-30-10-8-20(9-11-30)32-14-12-31(13-15-32)19-6-4-18(5-7-19)22(28)29-17-24(25,26)27/h4-7,20H,8-17H2,1-3H3,(H2,28,29)
InChIKeyWPBBZBFRJIDDEE-UHFFFAOYSA-N
XLogP2.88
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate (CID 70060310) is tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(N2CCN(c3ccc(/C(N)=N/CC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is WPBBZBFRJIDDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3N5O2/c1-23(2,3)34-21(33)16-30-10-8-20(9-11-30)32-14-12-31(13-15-32)19-6-4-18(5-7-19)22(28)29-17-24(25,26)27/h4-7,20H,8-17H2,1-3H3,(H2,28,29).
What are the key properties of tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 483.58 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 70060310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).