tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate

C16H22F3N5O3 — CID 167442766

IUPACtert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H22F3N5O3/c1-15(2,3)27-14(26)22-10-12(25)23-4-6-24(7-5-23)13-20-8-11(9-21-13)16(17,18)19/h8-9H,4-7,10H2,1-3H3,(H,22,26)
InChIKeyGPTWTPSMNPEQHE-UHFFFAOYSA-N
MW389.38 g/mol
LogP1.67
Rot. Bonds3

About tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate (PubChem CID 167442766) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate
PubChem CID167442766
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC Nametert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H22F3N5O3/c1-15(2,3)27-14(26)22-10-12(25)23-4-6-24(7-5-23)13-20-8-11(9-21-13)16(17,18)19/h8-9H,4-7,10H2,1-3H3,(H,22,26)
InChIKeyGPTWTPSMNPEQHE-UHFFFAOYSA-N
XLogP1.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate (CID 167442766) is tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is GPTWTPSMNPEQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O3/c1-15(2,3)27-14(26)22-10-12(25)23-4-6-24(7-5-23)13-20-8-11(9-21-13)16(17,18)19/h8-9H,4-7,10H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 389.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 167442766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).