benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate

C20H22F3N5O3 — CID 91631603

IUPACbenzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1nc(N2CCN(C(=O)CNC(=O)OCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N5O3/c1-14-25-16(20(21,22)23)11-17(26-14)27-7-9-28(10-8-27)18(29)12-24-19(30)31-13-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H,24,30)
InChIKeyIAYGIGZZKUXEGX-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.38
Rot. Bonds5

About benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 91631603) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID91631603
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Namebenzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCc1nc(N2CCN(C(=O)CNC(=O)OCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N5O3/c1-14-25-16(20(21,22)23)11-17(26-14)27-7-9-28(10-8-27)18(29)12-24-19(30)31-13-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H,24,30)
InChIKeyIAYGIGZZKUXEGX-UHFFFAOYSA-N
XLogP2.38
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 91631603) is benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate is Cc1nc(N2CCN(C(=O)CNC(=O)OCc3ccccc3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is IAYGIGZZKUXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-14-25-16(20(21,22)23)11-17(26-14)27-7-9-28(10-8-27)18(29)12-24-19(30)31-13-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H,24,30).
What are the key properties of benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 437.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 91631603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).