tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate

C22H28ClF3N4O2 — CID 123891383

IUPACtert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate
SMILESCCN(CCC(C)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28ClF3N4O2/c1-6-30(20(31)32-21(3,4)5)12-11-14(2)15-7-9-16(10-8-15)28-19-27-13-17(18(23)29-19)22(24,25)26/h7-10,13-14H,6,11-12H2,1-5H3,(H,27,28,29)
InChIKeyCUTGGPJXBPMXFS-UHFFFAOYSA-N
MW472.94 g/mol
LogP6.64
Rot. Bonds7

About tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate

tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate (PubChem CID 123891383) has the molecular formula C22H28ClF3N4O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate
PubChem CID123891383
Molecular FormulaC22H28ClF3N4O2
Molecular Weight472.94 g/mol
Exact Mass472.19
IUPAC Nametert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate
SMILESCCN(CCC(C)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28ClF3N4O2/c1-6-30(20(31)32-21(3,4)5)12-11-14(2)15-7-9-16(10-8-15)28-19-27-13-17(18(23)29-19)22(24,25)26/h7-10,13-14H,6,11-12H2,1-5H3,(H,27,28,29)
InChIKeyCUTGGPJXBPMXFS-UHFFFAOYSA-N
XLogP6.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate (CID 123891383) is tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate is CCN(CCC(C)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate?
The InChIKey is CUTGGPJXBPMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N4O2/c1-6-30(20(31)32-21(3,4)5)12-11-14(2)15-7-9-16(10-8-15)28-19-27-13-17(18(23)29-19)22(24,25)26/h7-10,13-14H,6,11-12H2,1-5H3,(H,27,28,29).
What are the key properties of tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate?
tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate has a molecular weight of 472.94 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate is sourced from PubChem (CID 123891383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).