tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate

C17H17ClF3N3O2 — CID 118139705

IUPACtert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O2/c1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13/h4-8H,9H2,1-3H3,(H,23,25)
InChIKeyFCOFENDNEUZUOS-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 118139705) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID118139705
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Nametert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F
InChIInChI=1S/C17H17ClF3N3O2/c1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13/h4-8H,9H2,1-3H3,(H,23,25)
InChIKeyFCOFENDNEUZUOS-UHFFFAOYSA-N
XLogP4.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate (CID 118139705) is tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(Cl)n2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is FCOFENDNEUZUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c1-16(2,3)26-15(25)23-9-11-5-4-10(8-12(11)17(19,20)21)13-6-7-22-14(18)24-13/h4-8H,9H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 387.79 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 118139705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).